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

• ChemBase ID: 267299
• Molecular Formular: C13H18N4O
• Molecular Mass: 246.30822
• Monoisotopic Mass: 246.14806122
• SMILES: n1c([nH]c2c1cc(N)cc2)CCN1CCOCC1
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)CCN1CCOCC1
• InChI: InChI=1S/C13H18N4O/c14-10-1-2-11-12(9-10)16-13(15-11)3-4-17-5-7-18-8-6-17/h1-2,9H,3-8,14H2,(H,15,16)
• InChIKey: FLZQIFKWNRVEAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12423926
• PubChem SID: 164323209
• PubChem CID: 43513765

CALCULATED PROPERTIES

• Acid pKa: 13.383541
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0189683
• LogD (pH = 7.4): 0.0034842675
• Log P: 0.46365353
• Molar Refractivity: 71.3125 cm^3
• Polarizability: 28.241552 Å^3
• Polar Surface Area: 67.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 0.905

Product Information

• Purity: 95%