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

• ChemBase ID: 237625
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: O1c2c(C(CC31CCC3)N)cccc2
• Canonical SMILES: NC1CC2(CCC2)Oc2c1cccc2
• InChI: InChI=1S/C12H15NO/c13-10-8-12(6-3-7-12)14-11-5-2-1-4-9(10)11/h1-2,4-5,10H,3,6-8,13H2
• InChIKey: QFQGXOGAIJYSFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20694742
• PubChem SID: 164293535
• PubChem CID: 59614620

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2151108
• LogD (pH = 7.4): -0.008937335
• Log P: 1.7234467
• Molar Refractivity: 55.263 cm^3
• Polarizability: 22.128548 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.831

Product Information

• Purity: 95%