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

• ChemBase ID: 802985
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: c1(cc2c(cc1)CC(CO2)N)Cl
• Canonical SMILES: NC1COc2c(C1)ccc(c2)Cl
• InChI: InChI=1S/C9H10ClNO/c10-7-2-1-6-3-8(11)5-12-9(6)4-7/h1-2,4,8H,3,5,11H2
• InChIKey: SFCGCBIKHFWQOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: 7-chloro-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: 7-CHLORO-3,4-DIHYDRO-2H-1-BENZOPYRAN-3-AMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2272922
• LogD (pH = 7.4): -0.065541714
• Log P: 1.722291
• Molar Refractivity: 48.2556 cm^3
• Polarizability: 19.114983 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%