spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-amine

• ChemBase ID: 30330
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C12(Oc3c(O1)ccc(c3)N)CCCCC2
• Canonical SMILES: Nc1ccc2c(c1)OC1(O2)CCCCC1
• InChI: InChI=1S/C12H15NO2/c13-9-4-5-10-11(8-9)15-12(14-10)6-2-1-3-7-12/h4-5,8H,1-3,6-7,13H2
• InChIKey: ZGUHEEOHWIVGOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-amine
• IUPAC Traditional name: spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-amine
• Synonyms: Spiro[benzo[d][1,3]dioxole-2,1'-cyclohexan]-5-amine; spiro[1,3-benzodioxole-2,1'-cyclohexan]-5-amine

Database IDs

• CAS Number: 64179-41-5
• MDL Number: MFCD02019003
• PubChem SID: 160993637
• PubChem CID: 723336

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4639168
• LogD (pH = 7.4): 2.4992678
• Log P: 2.499738
• Molar Refractivity: 58.1258 cm^3
• Polarizability: 22.409073 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 2.582

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%