1H-naphtho[2,3-d]imidazol-2-ylmethanamine dihydrochloride

• ChemBase ID: 11694
• Molecular Formular: C12H13Cl2N3
• Molecular Mass: 270.15772
• Monoisotopic Mass: 269.04865279
• SMILES: n1c2c([nH]c1CN)cc1c(c2)cccc1.Cl.Cl
• Canonical SMILES: NCc1nc2c([nH]1)cc1c(c2)cccc1.Cl.Cl
• InChI: InChI=1S/C12H11N3.2ClH/c13-7-12-14-10-5-8-3-1-2-4-9(8)6-11(10)15-12;;/h1-6H,7,13H2,(H,14,15);2*1H
• InChIKey: KXPFSPXDZIMEIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-naphtho[2,3-d]imidazol-2-ylmethanamine dihydrochloride
• IUPAC Traditional name: 1H-naphtho[2,3-d]imidazol-2-ylmethanamine dihydrochloride
• Synonyms: C-(1H-Naphtho[2,3-d]imidazol-2-yl)-methylamine dihydrochloride

Database IDs

• MDL Number: MFCD03163195
• PubChem SID: 160975001
• PubChem CID: 17368303

CALCULATED PROPERTIES

• Acid pKa: 11.318657
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0247105
• LogD (pH = 7.4): 0.6623055
• Log P: 1.4479157
• Molar Refractivity: 59.2191 cm^3
• Polarizability: 25.696627 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