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

• ChemBase ID: 24775
• Molecular Formular: C10H13N
• Molecular Mass: 147.21692
• Monoisotopic Mass: 147.10479942
• SMILES: N1CCc2c(CC1)cccc2
• Canonical SMILES: N1CCc2c(CC1)cccc2
• InChI: InChI=1S/C10H13N/c1-2-4-10-6-8-11-7-5-9(10)3-1/h1-4,11H,5-8H2
• InChIKey: MWVMYAWMFTVYED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC Traditional name: 2,3,4,5-tetrahydro-1H-3-benzazepine
• Synonyms: 2,3,4,5-Tetrahydro-1H-3-benzazepine; 2,3,4,5-Tetrahydro-1H-benzo(D)azepine

Database IDs

• CAS Number: 4424-20-8
• MDL Number: MFCD04012620
• PubChem SID: 160988082
• PubChem CID: 1400243

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3626416
• LogD (pH = 7.4): -0.7200679
• Log P: 1.8601444
• Molar Refractivity: 47.3706 cm^3
• Polarizability: 18.381796 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.004

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%