3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine hydrochloride

• ChemBase ID: 75955
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: O1CCCOc2c1cccc2CN.Cl
• Canonical SMILES: NCc1cccc2c1OCCCO2.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c11-7-8-3-1-4-9-10(8)13-6-2-5-12-9;/h1,3-4H,2,5-7,11H2;1H
• InChIKey: YUPGBIWKJZMULF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine hydrochloride
• IUPAC Traditional name: 3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine hydrochloride
• Synonyms: 3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamine hydrochloride; (3,4-Dihydro-2H-1,5-benzodioxepin-6-yl)methylamine hydrochloride; 6-(Aminomethyl)-3,4-dihydro-2H-1,5-benzodioxepine hydrochloride 97%

Database IDs

• CAS Number: 499770-91-1
• MDL Number: MFCD06659057
• PubChem SID: 162040873
• PubChem CID: 2794994

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.205701
• LogD (pH = 7.4): -0.82808274
• Log P: 0.6721065
• Molar Refractivity: 50.3542 cm^3
• Polarizability: 19.839127 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-152°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%