4,6-dimethylpyrimidin-2-ol hydrochloride

• ChemBase ID: 150224
• Molecular Formular: C6H9ClN2O
• Molecular Mass: 160.60146
• Monoisotopic Mass: 160.0403406
• SMILES: Cc1cc(nc(n1)O)C.Cl
• Canonical SMILES: Cc1cc(C)nc(n1)O.Cl
• InChI: InChI=1S/C6H8N2O.ClH/c1-4-3-5(2)8-6(9)7-4;/h3H,1-2H3,(H,7,8,9);1H
• InChIKey: IFXXETYYSLJRNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethylpyrimidin-2-ol hydrochloride
• IUPAC Traditional name: 4,6-dimethylpyrimidin-2-ol hydrochloride
• Synonyms: 4,6-Dimethyl-2-hydroxypyrimidine hydrochloride; 2-Hydroxy-4,6-dimethylpyrimidine hydrochloride; 4,6-dimethylpyrimidin-2-ol hydrochloride; 4,6-二甲基-2-羟基嘧啶 盐酸盐; 4,6-二甲基-2-羟基嘧啶盐酸盐

Database IDs

• CAS Number: 34289-60-6
• EC Number: 251-919-0
• MDL Number: MFCD00035312; MFCD00006072
• PubChem SID: 162244385; 24860751
• PubChem CID: 12343166

CALCULATED PROPERTIES

• Acid pKa: 13.867689
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68768686
• LogD (pH = 7.4): 0.6876962
• Log P: 0.6876965
• Molar Refractivity: 33.8322 cm^3
• Polarizability: 12.692459 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C; 260 °C (dec.)(lit.)
• Hydrophobicity(logP): -0.621

Safety Information

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

Product Information

• Purity: 95%; 98%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C6H8N2O · HCl

DETAILS

Sigma Aldrich - 339962

Packaging
25, 100 g in poly bottle