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

• ChemBase ID: 235372
• Molecular Formular: C9H12ClN3O
• Molecular Mass: 213.66408
• Monoisotopic Mass: 213.0668897
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCN.Cl
• Canonical SMILES: NCCn1c(=O)[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C9H11N3O.ClH/c10-5-6-12-8-4-2-1-3-7(8)11-9(12)13;/h1-4H,5-6,10H2,(H,11,13);1H
• InChIKey: VFQPYJTVVDTJSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18459181
• PubChem SID: 164291282
• PubChem CID: 18630889

CALCULATED PROPERTIES

• Acid pKa: 12.910114
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4307072
• LogD (pH = 7.4): -0.9586385
• Log P: 0.39342493
• Molar Refractivity: 51.0605 cm^3
• Polarizability: 18.968653 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298 - 300°C
• Hydrophobicity(logP): 0.971

Product Information

• Purity: 95%