(7-methoxy-2H-1,3-benzodioxol-5-yl)methanamine hydrochloride

• ChemBase ID: 31152
• Molecular Formular: C9H12ClNO3
• Molecular Mass: 217.64948
• Monoisotopic Mass: 217.05057093
• SMILES: c12c(OCO2)cc(cc1OC)CN.Cl
• Canonical SMILES: COc1cc(CN)cc2c1OCO2.Cl
• InChI: InChI=1S/C9H11NO3.ClH/c1-11-7-2-6(4-10)3-8-9(7)13-5-12-8;/h2-3H,4-5,10H2,1H3;1H
• InChIKey: RBELNQMLIJIGFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7-methoxy-2H-1,3-benzodioxol-5-yl)methanamine hydrochloride
• IUPAC Traditional name: (7-methoxy-2H-1,3-benzodioxol-5-yl)methanamine hydrochloride
• Synonyms: C-(7-Methoxy-benzo[1,3]dioxol-5-yl)-methylamine hydrochloride

Database IDs

• MDL Number: MFCD11506545
• PubChem SID: 160994459
• PubChem CID: 46736481

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4035711
• LogD (pH = 7.4): -1.3327997
• Log P: 0.56457645
• Molar Refractivity: 46.7615 cm^3
• Polarizability: 18.689398 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false