7-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 281874
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c12OCC(Cc1ccc(c2)OC)N
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)N
• InChI: InChI=1S/C10H13NO2/c1-12-9-3-2-7-4-8(11)6-13-10(7)5-9/h2-3,5,8H,4,6,11H2,1H3
• InChIKey: JGIHXVOYCDUASG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: 7-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: 7-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine

Database IDs

• CAS Number: 119755-64-5
• MDL Number: MFCD09261196
• PubChem SID: 180667405
• PubChem CID: 3041601

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9947015
• LogD (pH = 7.4): -0.85840726
• Log P: 0.96057504
• Molar Refractivity: 49.914 cm^3
• Polarizability: 19.763533 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.352

Product Information

• Purity: 95%; 98%