(1,7-dimethyl-1H-1,3-benzodiazol-2-yl)methanamine dihydrochloride

• ChemBase ID: 234833
• Molecular Formular: C10H15Cl2N3
• Molecular Mass: 248.1522
• Monoisotopic Mass: 247.06430286
• SMILES: n1c(n(c2c1cccc2C)C)CN.Cl.Cl
• Canonical SMILES: NCc1nc2c(n1C)c(C)ccc2.Cl.Cl
• InChI: InChI=1S/C10H13N3.2ClH/c1-7-4-3-5-8-10(7)13(2)9(6-11)12-8;;/h3-5H,6,11H2,1-2H3;2*1H
• InChIKey: SBWMXNLKHBLYIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,7-dimethyl-1H-1,3-benzodiazol-2-yl)methanamine dihydrochloride
• IUPAC Traditional name: (1,7-dimethyl-1,3-benzodiazol-2-yl)methanamine dihydrochloride
• Synonyms: (1,7-dimethyl-1H-1,3-benzodiazol-2-yl)methanamine dihydrochloride

Database IDs

• MDL Number: MFCD22378579
• PubChem SID: 164290743
• PubChem CID: 71755370

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2848045
• LogD (pH = 7.4): 0.40235773
• Log P: 1.1955364
• Molar Refractivity: 52.7068 cm^3
• Polarizability: 21.587404 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.032

Product Information

• Purity: 95%