2,3-dihydrospiro[1-benzopyran-4,1'-cyclopropane]-3'-amine hydrochloride

• ChemBase ID: 279241
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: C12(CC1N)c1c(OCC2)cccc1.Cl
• Canonical SMILES: NC1CC21CCOc1c2cccc1.Cl
• InChI: InChI=1S/C11H13NO.ClH/c12-10-7-11(10)5-6-13-9-4-2-1-3-8(9)11;/h1-4,10H,5-7,12H2;1H
• InChIKey: JLTRRQNOUAVNCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydrospiro[1-benzopyran-4,1'-cyclopropane]-3'-amine hydrochloride
• IUPAC Traditional name: 2,3-dihydrospiro[1-benzopyran-4,1'-cyclopropane]-3'-amine hydrochloride
• Synonyms: 2,3-dihydrospiro[1-benzopyran-4,1'-cyclopropane]-3'-amine hydrochloride

Database IDs

• MDL Number: MFCD20233632
• PubChem SID: 164335151
• PubChem CID: 54595207

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8638432
• LogD (pH = 7.4): -0.7018309
• Log P: 1.0856792
• Molar Refractivity: 50.8263 cm^3
• Polarizability: 20.206774 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.312

Product Information

• Purity: 95%