(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methanamine hydrochloride

• ChemBase ID: 34639
• Molecular Formular: C10H14ClN3
• Molecular Mass: 211.69126
• Monoisotopic Mass: 211.08762514
• SMILES: c1(ccc2c(c1C)nc([nH]2)CN)C.Cl
• Canonical SMILES: NCc1nc2c([nH]1)ccc(c2C)C.Cl
• InChI: InChI=1S/C10H13N3.ClH/c1-6-3-4-8-10(7(6)2)13-9(5-11)12-8;/h3-4H,5,11H2,1-2H3,(H,12,13);1H
• InChIKey: UXCNTQAUXBKXEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methanamine hydrochloride
• Synonyms: (4,5-Dimethyl-1H-benzimidazol-2-yl)methylamine hydrochloride

Database IDs

• MDL Number: MFCD12027127
• PubChem SID: 160997946
• PubChem CID: 46736970

CALCULATED PROPERTIES

• Acid pKa: 12.269865
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0141678
• LogD (pH = 7.4): 0.6719976
• Log P: 1.4852817
• Molar Refractivity: 52.8513 cm^3
• Polarizability: 21.589329 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false