N-(2-methoxyethyl)-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 271244
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: c1(nc2c([nH]1)cccc2)NCCOC
• Canonical SMILES: COCCNc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C10H13N3O/c1-14-7-6-11-10-12-8-4-2-3-5-9(8)13-10/h2-5H,6-7H2,1H3,(H2,11,12,13)
• InChIKey: VTUYRTRJDHAFLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: N-(2-methoxyethyl)-1H-1,3-benzodiazol-2-amine
• Synonyms: N-(2-methoxyethyl)-1H-1,3-benzodiazol-2-amine

Database IDs

• MDL Number: MFCD09034748
• PubChem SID: 164327154
• PubChem CID: 16653132

CALCULATED PROPERTIES

• Acid pKa: 12.418017
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20954993
• LogD (pH = 7.4): 1.2401806
• Log P: 1.3695567
• Molar Refractivity: 55.6791 cm^3
• Polarizability: 21.999582 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 2.035

Product Information

• Purity: 95%