2-(1-methyl-1H-imidazol-4-yl)acetic acid hydrochloride

• ChemBase ID: 130541
• Molecular Formular: C6H9ClN2O2
• Molecular Mass: 176.60086
• Monoisotopic Mass: 176.03525522
• SMILES: Cn1cc(nc1)CC(=O)O.Cl
• Canonical SMILES: Cn1cc(nc1)CC(=O)O.Cl
• InChI: InChI=1S/C6H8N2O2.ClH/c1-8-3-5(7-4-8)2-6(9)10;/h3-4H,2H2,1H3,(H,9,10);1H
• InChIKey: XVLSBASXRIOQRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-imidazol-4-yl)acetic acid hydrochloride
• IUPAC Traditional name: methylimidazoleacetic acid hydrochloride
• Synonyms: 1-Methyl-4-imidazoleacetic acid hydrochloride; 1-甲基-4-咪唑乙酸 盐酸盐

Database IDs

• CAS Number: 35454-39-8
• EC Number: 252-577-5
• MDL Number: MFCD00036998
• PubChem SID: 162224819; 24897323
• PubChem CID: 16219703

CALCULATED PROPERTIES

• Acid pKa: 3.6846478
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2018121
• LogD (pH = 7.4): -2.1334856
• Log P: -1.163074
• Molar Refractivity: 34.8451 cm^3
• Polarizability: 13.1702585 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• 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