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

• ChemBase ID: 76695
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: O1C2(Oc3c1cc(cc3)N)CCCC2.Cl
• Canonical SMILES: Nc1ccc2c(c1)OC1(O2)CCCC1.Cl
• InChI: InChI=1S/C11H13NO2.ClH/c12-8-3-4-9-10(7-8)14-11(13-9)5-1-2-6-11;/h3-4,7H,1-2,5-6,12H2;1H
• InChIKey: UMLSTNVOWHQQSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-amine hydrochloride
• IUPAC Traditional name: spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-amine hydrochloride
• Synonyms: 5-Amino-2,2-tetramethylenebenzo-1,3-dioxolidine hydrochloride; 5-Aminospiro[1,3-benzodioxole-2,1'-cyclopentane] hydrochloride; spiro[1,3-benzodioxole-2,1'-cyclopentan]-5-amine hydrochloride

Database IDs

• MDL Number: MFCD02853015
• PubChem SID: 162041599
• PubChem CID: 2927039

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0216038
• LogD (pH = 7.4): 2.05473
• Log P: 2.0551693
• Molar Refractivity: 53.5248 cm^3
• Polarizability: 20.56936 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.023

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%
• Salt Data: HCl