3,4-dihydro-2H-1-benzopyran-6-amine

• ChemBase ID: 267846
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: c12c(OCCC2)ccc(c1)N
• Canonical SMILES: Nc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C9H11NO/c10-8-3-4-9-7(6-8)2-1-5-11-9/h3-4,6H,1-2,5,10H2
• InChIKey: GYELWTXNPXFOGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1-benzopyran-6-amine
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzopyran-6-amine
• Synonyms: 3,4-dihydro-2H-1-benzopyran-6-amine

Database IDs

• MDL Number: MFCD12818477
• PubChem SID: 164323756
• PubChem CID: 13297891

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2722067
• LogD (pH = 7.4): 1.467931
• Log P: 1.4711058
• Molar Refractivity: 45.1322 cm^3
• Polarizability: 16.861658 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.548

Product Information

• Purity: 95%