| Data Source | External ID(s) |
| AKos | AKI-BBS-00004232, AKI-STT-00226088 |
| CambridgeSoft Corporation | 7781 |
| ChemBank | NCI60_010678, NCI60_010690, NCI60_011695, NCI60_011941, NCI60_011942, NCI60_011950, NCI60_012347, NCI60_012578, NCI60_012579, NCI60_012581, ... |
| ChemDB | 3969466, 4944774, 4944899, 4944900, 5100147, 4945686, 5170053, 5262491, 5231822, 5160036, ... |
| ChemExper Chemical Directory | HcLD@@eIfUYGV``X@@@, jewARFHHpR`N`BzzwYIIDdmEDeMJdeaZeZh~sjeUjj@@@J@@@ |
| ChemIDplus | 000093914, 014323183 |
| DiscoveryGate | 7166 |
| DTP/NCI | 100655, 148103, 174279, 162793, 162804, 162816, 4015, 174289, 254032, 254277, ... |
| EPA DSSTox | 113_EPAFHM_v4b |
| Journal of Heterocyclic Chemistry | 19902085_18D, 19910301_4J, 19970247_7, 19990225_10 |
| Life Chemicals | F3098-2657 |
| NIST | 4180198736 |
| NIST Chemistry WebBook | 4180198736 |
| NMRShiftDB | 10008817 |
| PubChem | 7166 |
| Ryan Scientific | F3098-2657, LT01894958 |
| Single Depositions | 1-phenylbutane-1,3-dione, benzoylacetone |
| Thomson Pharma | 00432205, 02202051 |
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
| .alpha.-Acetylacetophenone |
| 1,3-Butanedione, 1-phenyl- |
| 1-Benzoyl-2-propanone |
| 1-Benzoylacetone |
| 1-Phenyl-1,3-butanedion |
| 1-PHENYL-1,3-BUTANEDIONE |
| 1-Phenylbutane-1,3-dione |
| 2-Acetylacetophenone |
| 2-Propanone, benzoyl- |
| 93-91-4[RN] |
| Acetoacetophenone |
| Acetylbenzoylmethane |
| alpha-Acetylacetophenone |
| Benzoyl-aceton[German] |
| Benzoylacetone |
| 1,3-BUTANEDIONE,1-PHENYL BENZOYLACETONE |
| 202-286-4[EINECS] |
| 4-07-00-02151 (Beilstein Handbook Reference) |
Show Edit Synonym Window
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
| AI3-10572 |
| BRN 0742413 |
| NSC 4015 |
| NSC100655 |
| NSC4015 |
| NSC404283 |
| NSC405722 |
| NSC405723 |
| NSC405724 |
| NSC83580 |
| NSC83581 |
| NSC87898 |
| NSC88942 |
| NSC97232 |
| NSC97233 |
Show Edit Synonym Window
|
LogP: |
ACD/LogP:
2.52
XLogP:
1.90
ALOGPS:
1.36
|
# of Rule of 5 Violations: |
0
|
|
ACD/LogD (pH 5.5): |
2.52
|
ACD/LogD (pH 7.4): |
2.5
|
|
ACD/BCF (pH 5.5): |
48.33
|
ACD/BCF (pH 7.4): |
46.06
|
|
ACD/KOC (pH 5.5): |
558.57
|
ACD/KOC (pH 7.4): |
532.35
|
|
#H bond acceptors: |
2
|
#H bond donors: |
0
|
|
#Freely Rotating Bonds: |
3
|
Polar Surface Area: |
34.14
Å2
|
|
Index of Refraction: |
1.515
|
Molar Refractivity: |
45.57
cm3
|
|
Molar Volume: |
151
cm3
|
Polarizability: |
18.06
10-24cm3
|
|
Surface Tension: |
38.7
dyne/cm
|
Density: |
1.073
g/cm3
|
|
Flash Point: |
96.9
°C
|
Enthalpy of Vaporization: |
50
kJ/mol
|
|
Boiling Point: |
262.2
°C at 760 mmHg
|
Vapour Pressure: |
0.011
mmHg at 25°C
|
Descriptors:
0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 5, 5, 0, 0, 6, 0, 2, 2, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.73 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.70 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.10 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.08 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.05 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.03 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.01 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
Comments: This data was aquired on the Widener University QE-300 NMR by Dr Scott E. Van Bramer. These files may be freely used for educational purposes provided that the original source is acknowledged. Many of these compounds are student samples, and they may include some impurities. Comments: This data was aquired on the Widener University QE-300 NMR by Dr Scott E. Van Bramer. These files may be freely used for educational purposes provided that the original source is acknowledged. Many of these compounds are student samples, and they may include some impurities.
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