2,3,4,5-tetrahydro-1H-2-benzazepine

• ChemBase ID: 70994
• Molecular Formular: C10H13N
• Molecular Mass: 147.21692
• Monoisotopic Mass: 147.10479942
• SMILES: N1Cc2c(CCC1)cccc2
• Canonical SMILES: C1NCc2c(CC1)cccc2
• InChI: InChI=1S/C10H13N/c1-2-5-10-8-11-7-3-6-9(10)4-1/h1-2,4-5,11H,3,6-8H2
• InChIKey: SIQBPWRTJNBBER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrahydro-1H-2-benzazepine
• IUPAC Traditional name: 2,3,4,5-tetrahydro-1H-2-benzazepine
• Synonyms: 2,3,4,5-Tetrahydro-1H-benzo[c]azepine; 2,3,4,5-tetrahydro-1H-2-benzazepine

Database IDs

• CAS Number: 7216-22-0
• MDL Number: MFCD09054850
• PubChem SID: 162036702
• PubChem CID: 10464472

CALCULATED PROPERTIES

• Polarizability: 18.461323 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1909901
• LogD (pH = 7.4): -0.34301987
• Log P: 2.0160518
• Molar Refractivity: 47.2166 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.004

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%