2-(3-hydroxypropyl)-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 15184
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c12c([nH]c(n2)CCCO)ccc(c1)C(=O)O
• Canonical SMILES: OCCCc1nc2c([nH]1)ccc(c2)C(=O)O
• InChI: InChI=1S/C11H12N2O3/c14-5-1-2-10-12-8-4-3-7(11(15)16)6-9(8)13-10/h3-4,6,14H,1-2,5H2,(H,12,13)(H,15,16)
• InChIKey: DRRLWQSRZYWEAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypropyl)-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(3-hydroxypropyl)-1H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-(3-Hydroxy-propyl)-1H-benzoimidazole-5-carboxylic acid

Database IDs

• CAS Number: 313955-38-3
• MDL Number: MFCD00809932
• PubChem SID: 160978491
• PubChem CID: 3108026

CALCULATED PROPERTIES

• Acid pKa: 2.3321178
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9160309
• LogD (pH = 7.4): -1.8323731
• Log P: -0.8657555
• Molar Refractivity: 57.822 cm^3
• Polarizability: 23.042587 Å^3
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false