4-amino-5-methyl-1,2-dihydropyrimidin-2-one hydrochloride

• ChemBase ID: 155226
• Molecular Formular: C5H8ClN3O
• Molecular Mass: 161.58952
• Monoisotopic Mass: 161.03558957
• SMILES: Cc1c[nH]c(=O)nc1N.Cl
• Canonical SMILES: Cc1c[nH]c(=O)nc1N.Cl
• InChI: InChI=1S/C5H7N3O.ClH/c1-3-2-7-5(9)8-4(3)6;/h2H,1H3,(H3,6,7,8,9);1H
• InChIKey: ANWMULVRPAUPJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-methyl-1,2-dihydropyrimidin-2-one hydrochloride
• IUPAC Traditional name: 5 methylcytosine hydrochloride
• Synonyms: 4-Amino-2-hydroxy-5-methylpyrimidine; 5-Methylcytosine hydrochloride; 4-氨基-2-羟基-5-甲基嘧啶; 5-甲基胞嘧啶 盐酸盐

Database IDs

• CAS Number: 58366-64-6
• EC Number: 261-223-9
• MDL Number: MFCD00035313
• PubChem SID: 24897110; 162249364
• PubChem CID: 94029

CALCULATED PROPERTIES

• Acid pKa: 10.235635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8423774
• LogD (pH = 7.4): -0.84258157
• Log P: -0.8420156
• Molar Refractivity: 32.3056 cm^3
• Polarizability: 12.08672 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99%
• Empirical Formula (Hill Notation): C5H7N3O · HCl

DETAILS

Sigma Aldrich - M6751

Application
5-Methylcytosine is used in studies of DNA methylation processes (epigenetics).