3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethanamine

• ChemBase ID: 18827
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c12c(OCCCO1)ccc(c2)CN
• Canonical SMILES: NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C10H13NO2/c11-7-8-2-3-9-10(6-8)13-5-1-4-12-9/h2-3,6H,1,4-5,7,11H2
• InChIKey: MCHQABHXBPYZCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethanamine
• IUPAC Traditional name: 3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethanamine
• Synonyms: 3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethanamine; (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amine; 3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamine; C-(3,4-Dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-methylamine

Database IDs

• CAS Number: 23475-00-5
• MDL Number: MFCD02682040
• PubChem SID: 160982134
• PubChem CID: 2795295

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3080142
• LogD (pH = 7.4): -1.3112922
• Log P: 0.6721065
• Molar Refractivity: 50.3542 cm^3
• Polarizability: 19.83889 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.177

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%