[1-(2-aminoethyl)-1H-1,3-benzodiazol-2-yl]methanol dihydrochloride

• ChemBase ID: 120961
• Molecular Formular: C10H15Cl2N3O
• Molecular Mass: 264.1516
• Monoisotopic Mass: 263.05921748
• SMILES: n1c(n(c2c1cccc2)CCN)CO.Cl.Cl
• Canonical SMILES: NCCn1c(CO)nc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C10H13N3O.2ClH/c11-5-6-13-9-4-2-1-3-8(9)12-10(13)7-14;;/h1-4,14H,5-7,11H2;2*1H
• InChIKey: CQCSWFUKPMICAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-aminoethyl)-1H-1,3-benzodiazol-2-yl]methanol dihydrochloride
• IUPAC Traditional name: [1-(2-aminoethyl)-1,3-benzodiazol-2-yl]methanol dihydrochloride
• Synonyms: (1-(2-aminoethyl)-1H-benzo[d]imidazol-2-yl)methanol dihydrochloride

Database IDs

• PubChem SID: 162215314
• PubChem CID: 71308028

CALCULATED PROPERTIES

• Acid pKa: 13.9731045
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.060354
• LogD (pH = 7.4): -2.2237556
• Log P: -0.00798706
• Molar Refractivity: 53.9579 cm^3
• Polarizability: 22.24297 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl