3-[5-amino-1-(2-hydroxyethyl)-1H-1,3-benzodiazol-2-yl]propan-1-ol

• ChemBase ID: 16723
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: c12n(c(nc1cc(cc2)N)CCCO)CCO
• Canonical SMILES: OCCn1c(CCCO)nc2c1ccc(c2)N
• InChI: InChI=1S/C12H17N3O2/c13-9-3-4-11-10(8-9)14-12(2-1-6-16)15(11)5-7-17/h3-4,8,16-17H,1-2,5-7,13H2
• InChIKey: VCQBLGIRMRHFLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-amino-1-(2-hydroxyethyl)-1H-1,3-benzodiazol-2-yl]propan-1-ol
• IUPAC Traditional name: 3-[5-amino-1-(2-hydroxyethyl)-1,3-benzodiazol-2-yl]propan-1-ol
• Synonyms: 3-[5-Amino-1-(2-hydroxy-ethyl)-1H-benzoimidazol-2-yl]-propan-1-ol

Database IDs

• MDL Number: MFCD03447150
• PubChem SID: 160980030
• PubChem CID: 3152449

CALCULATED PROPERTIES

• Acid pKa: 15.337437
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5326012
• LogD (pH = 7.4): -0.5308177
• Log P: -0.20435728
• Molar Refractivity: 66.4552 cm^3
• Polarizability: 26.059328 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false