5-(1H-1,3-benzodiazol-2-yl)pentan-1-amine dihydrochloride

• ChemBase ID: 13007
• Molecular Formular: C12H19Cl2N3
• Molecular Mass: 276.20536
• Monoisotopic Mass: 275.09560298
• SMILES: c1ccc2c(c1)nc([nH]2)CCCCCN.Cl.Cl
• Canonical SMILES: NCCCCCc1nc2c([nH]1)cccc2.Cl.Cl
• InChI: InChI=1S/C12H17N3.2ClH/c13-9-5-1-2-8-12-14-10-6-3-4-7-11(10)15-12;;/h3-4,6-7H,1-2,5,8-9,13H2,(H,14,15);2*1H
• InChIKey: XLRFQSLBBJWMBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-2-yl)pentan-1-amine dihydrochloride
• IUPAC Traditional name: 5-(1H-1,3-benzodiazol-2-yl)pentan-1-amine dihydrochloride
• Synonyms: 5-(1H-1,3-benzodiazol-2-yl)pentan-1-amine dihydrochloride; 5-(1H-Benzoimidazol-2-yl)-pentylamine dihydrochloride

Database IDs

• MDL Number: MFCD00707897
• PubChem SID: 160976314
• PubChem CID: 19165176

CALCULATED PROPERTIES

• Acid pKa: 12.554389
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.840805
• LogD (pH = 7.4): -0.75529313
• Log P: 1.8732501
• Molar Refractivity: 61.4253 cm^3
• Polarizability: 25.3668 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.063

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%