3,4-dihydro-2H-1,5-benzodioxepine-7,8-diamine

• ChemBase ID: 252181
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1c2c(cc(c1N)N)OCCCO2
• Canonical SMILES: Nc1cc2OCCCOc2cc1N
• InChI: InChI=1S/C9H12N2O2/c10-6-4-8-9(5-7(6)11)13-3-1-2-12-8/h4-5H,1-3,10-11H2
• InChIKey: ZMBKYNMKAVVHDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,5-benzodioxepine-7,8-diamine
• IUPAC Traditional name: 3,4-dihydro-2H-1,5-benzodioxepine-7,8-diamine
• Synonyms: 3,4-dihydro-2H-1,5-benzodioxepine-7,8-diamine

Database IDs

• MDL Number: MFCD07364068
• PubChem SID: 164308091
• PubChem CID: 9120713

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16331333
• LogD (pH = 7.4): -0.112206355
• Log P: -0.11151383
• Molar Refractivity: 51.2816 cm^3
• Polarizability: 18.770033 Å^3
• Polar Surface Area: 70.5 Å^2

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): -0.085

Product Information

• Purity: 95%