5-(5-amino-1H-1,3-benzodiazol-2-yl)pentan-2-ol hydrochloride

• ChemBase ID: 124936
• Molecular Formular: C12H18ClN3O
• Molecular Mass: 255.74382
• Monoisotopic Mass: 255.11383989
• SMILES: n1c([nH]c2c1cc(N)cc2)CCCC(O)C.Cl
• Canonical SMILES: CC(CCCc1nc2c([nH]1)ccc(c2)N)O.Cl
• InChI: InChI=1S/C12H17N3O.ClH/c1-8(16)3-2-4-12-14-10-6-5-9(13)7-11(10)15-12;/h5-8,16H,2-4,13H2,1H3,(H,14,15);1H
• InChIKey: SLAUCQGAYQRHKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-amino-1H-1,3-benzodiazol-2-yl)pentan-2-ol hydrochloride
• IUPAC Traditional name: 5-(5-amino-1H-1,3-benzodiazol-2-yl)pentan-2-ol hydrochloride
• Synonyms: 5-(5-amino-1H-benzo[d]imidazol-2-yl)pentan-2-ol hydrochloride

Database IDs

• PubChem SID: 162219289
• PubChem CID: 52997065

CALCULATED PROPERTIES

• Acid pKa: 13.496898
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.23874412
• LogD (pH = 7.4): 0.69112974
• Log P: 1.1232123
• Molar Refractivity: 64.286 cm^3
• Polarizability: 25.533716 Å^3
• Polar Surface Area: 74.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl