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Search term: CUXYJJOQGJZCMF-VWLOTQADSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | (3S)-4-(2-Amino-4-chlorobenzyl)-3-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-7-iodo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione | C27H27Cl2IN4O2

(3S)-4-(2-Amino-4-chlorobenzyl)-3-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-7-iodo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

  • Molecular FormulaC27H27Cl2IN4O2
  • Average mass637.339 Da
  • Monoisotopic mass636.055542 Da
  • ChemSpider ID23271769
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3S)-4-(2-Amino-4-chlorbenzyl)-3-(4-chlorphenyl)-1-[3-(dimethylamino)propyl]-7-iod-3,4-dihydro-1H-1,4-benzodiazepin-2,5-dion [German] [ACD/IUPAC Name]
(3S)-4-(2-Amino-4-chlorobenzyl)-3-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-7-iodo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione [ACD/IUPAC Name]
(3S)-4-(2-Amino-4-chlorobenzyl)-3-(4-chlorophényl)-1-[3-(diméthylamino)propyl]-7-iodo-3,4-dihydro-1H-1,4-benzodiazépine-2,5-dione [French] [ACD/IUPAC Name]
1H-1,4-Benzodiazepine-2,5-dione, 4-[(2-amino-4-chlorophenyl)methyl]-3-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-3,4-dihydro-7-iodo-, (3S)- [ACD/Index Name]
(S)-4-(2-amino-4-chlorobenzyl)-3-(4-chlorophenyl)-1-(3-(dimethylamino)propyl)-7-iodo-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione
1,4-benzodiazepine-2,5-dione scaffold, 31

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 799.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.3±3.0 kJ/mol
Flash Point: 437.5±32.9 °C
Index of Refraction: 1.662
Molar Refractivity: 153.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 1.88
ACD/KOC (pH 5.5): 7.49
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 21.61
ACD/KOC (pH 7.4): 86.10
Polar Surface Area: 70 Å2
Polarizability: 60.8±0.5 10-24cm3
Surface Tension: 58.2±3.0 dyne/cm
Molar Volume: 414.2±3.0 cm3

Click to predict properties on the Chemicalize site






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