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

• ChemBase ID: 240492
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: c12c(OCO2)cc(cc1Cl)CN
• Canonical SMILES: NCc1cc(Cl)c2c(c1)OCO2
• InChI: InChI=1S/C8H8ClNO2/c9-6-1-5(3-10)2-7-8(6)12-4-11-7/h1-2H,3-4,10H2
• InChIKey: DDZWYYBOSTUQHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7-chloro-2H-1,3-benzodioxol-5-yl)methanamine
• IUPAC Traditional name: (7-chloro-2H-1,3-benzodioxol-5-yl)methanamine
• Synonyms: (7-chloro-2H-1,3-benzodioxol-5-yl)methanamine

Database IDs

• MDL Number: MFCD09054834
• PubChem SID: 164296402
• PubChem CID: 15548034

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6369914
• LogD (pH = 7.4): -0.5400047
• Log P: 1.3262924
• Molar Refractivity: 45.1031 cm^3
• Polarizability: 18.081367 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.844

Product Information

• Purity: 95%