7,8-dichloro-3,4-dihydro-2H-1-benzopyran-4-amine

• ChemBase ID: 281519
• Molecular Formular: C9H9Cl2NO
• Molecular Mass: 218.07986
• Monoisotopic Mass: 217.00611927
• SMILES: c12c(ccc(c1Cl)Cl)C(N)CCO2
• Canonical SMILES: NC1CCOc2c1ccc(c2Cl)Cl
• InChI: InChI=1S/C9H9Cl2NO/c10-6-2-1-5-7(12)3-4-13-9(5)8(6)11/h1-2,7H,3-4,12H2
• InChIKey: WUGRPYNFTPEPAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dichloro-3,4-dihydro-2H-1-benzopyran-4-amine
• IUPAC Traditional name: 7,8-dichloro-3,4-dihydro-2H-1-benzopyran-4-amine
• Synonyms: 7,8-dichloro-3,4-dihydro-2H-chromen-4-ylamine; 7,8-DICHLORO-3,4-DIHYDRO-2H-1-BENZOPYRAN-4-AMINE

Database IDs

• CAS Number: 886762-88-5
• MDL Number: MFCD07374054
• PubChem SID: 180667050
• PubChem CID: 43155020

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8165127
• LogD (pH = 7.4): 0.47056448
• Log P: 2.0976343
• Molar Refractivity: 53.1708 cm^3
• Polarizability: 21.1454 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.453

Product Information

• Purity: 95%; 98%