2-[(1-propyl-1H-1,3-benzodiazol-2-yl)amino]ethan-1-ol

• ChemBase ID: 61368
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: c1(nc2c(n1CCC)cccc2)NCCO
• Canonical SMILES: OCCNc1nc2c(n1CCC)cccc2
• InChI: InChI=1S/C12H17N3O/c1-2-8-15-11-6-4-3-5-10(11)14-12(15)13-7-9-16/h3-6,16H,2,7-9H2,1H3,(H,13,14)
• InChIKey: UKANTQXTRJQTAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-propyl-1H-1,3-benzodiazol-2-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(1-propyl-1,3-benzodiazol-2-yl)amino]ethanol
• Synonyms: 2-[(1-propyl-1H-1,3-benzodiazol-2-yl)amino]ethan-1-ol; 2-[(1-Propyl-1H-benzimidazol-2-yl)amino]ethanol

Database IDs

• MDL Number: MFCD01136089
• PubChem SID: 162027109
• PubChem CID: 2849631

CALCULATED PROPERTIES

• Acid pKa: 15.583468
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7542519
• LogD (pH = 7.4): 1.7380927
• Log P: 1.8294365
• Molar Refractivity: 65.0972 cm^3
• Polarizability: 25.532757 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.397

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%