2H-1,3-benzodioxol-4-ylmethanamine

• ChemBase ID: 262170
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c12OCOc2cccc1CN
• Canonical SMILES: NCc1cccc2c1OCO2
• InChI: InChI=1S/C8H9NO2/c9-4-6-2-1-3-7-8(6)11-5-10-7/h1-3H,4-5,9H2
• InChIKey: WOSCKVGRNOPBKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxol-4-ylmethanamine
• IUPAC Traditional name: 2H-1,3-benzodioxol-4-ylmethanamine
• Synonyms: 2H-1,3-benzodioxol-4-ylmethanamine; Benzo[d][1,3]dioxol-4-ylmethanamine

Database IDs

• CAS Number: 182634-34-0
• MDL Number: MFCD11858181
• PubChem SID: 164318080
• PubChem CID: 19805444

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1469133
• LogD (pH = 7.4): -0.75147897
• Log P: 0.7222477
• Molar Refractivity: 40.2983 cm^3
• Polarizability: 16.155117 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): 1.059

Product Information

• Purity: 95%; 95+%