5-(1-aminoethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 259110
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)C(N)C
• Canonical SMILES: CC(c1ccc2c(c1)[nH]c(=O)[nH]2)N
• InChI: InChI=1S/C9H11N3O/c1-5(10)6-2-3-7-8(4-6)12-9(13)11-7/h2-5H,10H2,1H3,(H2,11,12,13)
• InChIKey: TVMDKCSLHDNETL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-aminoethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-(1-aminoethyl)-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-(1-aminoethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

Database IDs

• MDL Number: MFCD11131339
• PubChem SID: 164315020
• PubChem CID: 42945028

CALCULATED PROPERTIES

• Acid pKa: 12.70397
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.3103507
• LogD (pH = 7.4): -1.4629099
• Log P: 0.6877528
• Molar Refractivity: 52.887 cm^3
• Polarizability: 18.964441 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 394 - 396°C
• Hydrophobicity(logP): 0.389

Product Information

• Purity: 95%