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

• ChemBase ID: 269959
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: O1c2c(CC(C1)N)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)N
• InChI: InChI=1S/C10H13NO2/c1-12-9-4-2-3-7-5-8(11)6-13-10(7)9/h2-4,8H,5-6,11H2,1H3
• InChIKey: YPFAOXHRMCVHOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: 8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: 8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine; (8-methoxy-3,4-dihydro-2H-chromen-3-yl)amine

Database IDs

• CAS Number: 112904-73-1
• MDL Number: MFCD08544307
• PubChem SID: 164325869
• PubChem CID: 13928938

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9874204
• LogD (pH = 7.4): -0.81889784
• Log P: 0.96057504
• Molar Refractivity: 49.914 cm^3
• Polarizability: 19.765684 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%