2-(morpholin-4-yl)-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 258886
• Molecular Formular: C11H14N4O
• Molecular Mass: 218.25506
• Monoisotopic Mass: 218.11676109
• SMILES: c1(nc2c([nH]1)ccc(c2)N)N1CCOCC1
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)N1CCOCC1
• InChI: InChI=1S/C11H14N4O/c12-8-1-2-9-10(7-8)14-11(13-9)15-3-5-16-6-4-15/h1-2,7H,3-6,12H2,(H,13,14)
• InChIKey: ATSINGARJSBJPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09881793
• PubChem SID: 164314796
• PubChem CID: 43810818

CALCULATED PROPERTIES

• Acid pKa: 13.210901
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.35094237
• LogD (pH = 7.4): 0.5977168
• Log P: 1.0043714
• Molar Refractivity: 62.6453 cm^3
• Polarizability: 24.236534 Å^3
• Polar Surface Area: 67.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.382

Product Information

• Purity: 95%