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Inherent Properties, Identifiers and References
ChemSpider ID: 84860
Empirical Formula: C5H8ClN3O
Molecular Weight: 161.5895
Nominal Mass: 161 Da
Average Mass: 161.5895 Da
Monoisotopic Mass: 161.03559 Da
Systematic Name: 4-amino-5-methyl-3H-pyrimidin-2-one hydrochloride
SMILES: O=C1/N=C\C(=C(\N)N1)C.Cl
InChI: InChI=1/C5H7N3O.ClH/c1-3-2-7-5(9)8-4(3)6;/h2H,1H3,(H3,6,7,8,9);1H
InChIKey: ANWMULVRPAUPJT-UHFFFAOYAZ
Std. InChI: InChI=1S/C5H7N3O.ClH/c1-3-2-7-5(9)8-4(3)6;/h2H,1H3,(H3,6,7,8,9);1​H
Std. InChIKey: ANWMULVRPAUPJT-UHFFFAOYSA-N
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Names and Synonyms

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261-223-9 [EINECS/ELINCS]

58366-64-6 [RN]

4-Amino-2​-hydroxy-​5-methylp​yrimidine

4-amino-5​-methyl-1​H-pyrimid​in-2-one ​hydrochlo​ride

554-01-8 [RN]

5-Methylc​ytosine h​ydrochlor​ide

Database ID(s)

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(Details...) Predicted Properties
LogP: ACD/LogP: -1.70
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -1.74 ACD/LogD (pH 7.4): -1.7
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 2.59 ACD/KOC (pH 7.4): 2.83
#H bond acceptors: 4 #H bond donors: 3
#Freely Rotating Bonds: 1 Polar Surface Area: 35.91 Å2
Index of Refraction: Molar Refractivity: cm3
Molar Volume: cm3 Polarizability: 10-24cm3
Surface Tension: dyne/cm Density: g/cm3
Flash Point: 126.1 °C Enthalpy of Vaporization: 53.45 kJ/mol
Boiling Point: 285 °C at 760 mmHg Vapour Pressure: 0.0022 mmHg at 25°C