2-amino-6-chloro-3,4-dihydropyrimidin-4-one

• ChemBase ID: 37155
• Molecular Formular: C4H4ClN3O
• Molecular Mass: 145.54706
• Monoisotopic Mass: 145.00428944
• SMILES: n1c([nH]c(=O)cc1Cl)N
• Canonical SMILES: Clc1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C4H4ClN3O/c5-2-1-3(9)8-4(6)7-2/h1H,(H3,6,7,8,9)
• InChIKey: VBWACOJLJYUFKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-chloro-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-amino-6-chloro-3H-pyrimidin-4-one
• Synonyms: 2-Amino-6-chloropyrimidin-4(3H)-one

Database IDs

• CAS Number: 1194-21-4
• MDL Number: MFCD12028107
• PubChem SID: 161000462
• PubChem CID: 70948

CALCULATED PROPERTIES

• Acid pKa: 7.4447517
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.124112904
• LogD (pH = 7.4): -0.35318345
• Log P: -0.11615161
• Molar Refractivity: 42.9987 cm^3
• Polarizability: 12.211744 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%