2-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-6-amine

• ChemBase ID: 263789
• Molecular Formular: C12H16N4O
• Molecular Mass: 232.28164
• Monoisotopic Mass: 232.13241115
• SMILES: n1c([nH]c2c1ccc(c2)N)CN1CCOCC1
• Canonical SMILES: Nc1ccc2c(c1)[nH]c(n2)CN1CCOCC1
• InChI: InChI=1S/C12H16N4O/c13-9-1-2-10-11(7-9)15-12(14-10)8-16-3-5-17-6-4-16/h1-2,7H,3-6,8,13H2,(H,14,15)
• InChIKey: CJQKKKWRKVVXNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-6-amine
• IUPAC Traditional name: 2-(morpholin-4-ylmethyl)-3H-1,3-benzodiazol-5-amine
• Synonyms: 2-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-6-amine

Database IDs

• MDL Number: MFCD00434211
• PubChem SID: 164319699
• PubChem CID: 899937

CALCULATED PROPERTIES

• Acid pKa: 12.1556835
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34088704
• LogD (pH = 7.4): 0.21186818
• Log P: 0.2266408
• Molar Refractivity: 66.6131 cm^3
• Polarizability: 26.477642 Å^3
• Polar Surface Area: 67.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 0.76

Product Information

• Purity: 95%