(1S)-1-amino-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one hydrochloride

• ChemBase ID: 291353
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: O=C1N(C)CCc2ccccc2[C@@H]1N.Cl
• Canonical SMILES: O=C1N(C)CCc2c([C@@H]1N)cccc2.Cl
• InChI: InChI=1S/C11H14N2O.ClH/c1-13-7-6-8-4-2-3-5-9(8)10(12)11(13)14;/h2-5,10H,6-7,12H2,1H3;1H/t10-;/m0./s1
• InChIKey: SZVBAHZVILUGKF-PPHPATTJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 425663-71-4
• MDL Number: MFCD11042352
• PubChem SID: 180676884
• PubChem CID: 44178389

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6644841
• LogD (pH = 7.4): 8.5826765E-4
• Log P: 0.46925187
• Molar Refractivity: 55.2865 cm^3
• Polarizability: 21.5349 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%