1-amino-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one

• ChemBase ID: 287852
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: NC1c2c(CCNC1=O)cccc2
• Canonical SMILES: O=C1NCCc2c(C1N)cccc2
• InChI: InChI=1S/C10H12N2O/c11-9-8-4-2-1-3-7(8)5-6-12-10(9)13/h1-4,9H,5-6,11H2,(H,12,13)
• InChIKey: QWJOGPWJTLUXTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one
• IUPAC Traditional name: 1-amino-1,3,4,5-tetrahydro-3-benzazepin-2-one
• Synonyms: 1-Amino-4,5-dihydro-1H-benzo[d]azepin-2(3H)-one

Database IDs

• CAS Number: 253185-43-2
• PubChem SID: 180673383
• PubChem CID: 22312263

CALCULATED PROPERTIES

• Acid pKa: 14.255233
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8941513
• LogD (pH = 7.4): -0.22738208
• Log P: 0.2455758
• Molar Refractivity: 50.3898 cm^3
• Polarizability: 19.691694 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%