2,2-dimethyl-2H-1,3-benzodioxol-5-amine

• ChemBase ID: 258248
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C1(Oc2c(O1)ccc(c2)N)(C)C
• Canonical SMILES: Nc1ccc2c(c1)OC(O2)(C)C
• InChI: InChI=1S/C9H11NO2/c1-9(2)11-7-4-3-6(10)5-8(7)12-9/h3-5H,10H2,1-2H3
• InChIKey: IFQXAAQXRCQINZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-2H-1,3-benzodioxol-5-amine
• IUPAC Traditional name: 2,2-dimethyl-1,3-benzodioxol-5-amine
• Synonyms: 2,2-dimethyl-1,3-benzodioxol-5-amine

Database IDs

• CAS Number: 6324-89-6
• MDL Number: MFCD03821918
• PubChem SID: 164314158
• PubChem CID: 233317

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2124215
• LogD (pH = 7.4): 1.244721
• Log P: 1.2451489
• Molar Refractivity: 46.3894 cm^3
• Polarizability: 17.616112 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.536

Product Information

• Purity: 95%