1-(5-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-ol

• ChemBase ID: 234821
• Molecular Formular: C10H11ClN2O
• Molecular Mass: 210.66014
• Monoisotopic Mass: 210.05599066
• SMILES: n1c(n(c2c1cc(cc2)Cl)C)C(O)C
• Canonical SMILES: Clc1ccc2c(c1)nc(n2C)C(O)C
• InChI: InChI=1S/C10H11ClN2O/c1-6(14)10-12-8-5-7(11)3-4-9(8)13(10)2/h3-6,14H,1-2H3
• InChIKey: STBMZERUSIPFTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-ol
• IUPAC Traditional name: 1-(5-chloro-1-methyl-1,3-benzodiazol-2-yl)ethanol
• Synonyms: 1-(5-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD17277809
• PubChem SID: 164290731
• PubChem CID: 44590867

CALCULATED PROPERTIES

• Acid pKa: 13.843584
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9332485
• LogD (pH = 7.4): 1.961433
• Log P: 1.9618057
• Molar Refractivity: 55.3068 cm^3
• Polarizability: 22.56772 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.591

Product Information

• Purity: 95%