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

• ChemBase ID: 806717
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: c1cc2c(cc1Cl)CC(CO2)N
• Canonical SMILES: NC1Cc2cc(Cl)ccc2OC1
• InChI: InChI=1S/C9H10ClNO/c10-7-1-2-9-6(3-7)4-8(11)5-12-9/h1-3,8H,4-5,11H2
• InChIKey: CWEGKILGPOHDEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: 6-chloro-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: 2H-1-BENZOPYRAN-3-AMINE, 6-CHLORO-3,4-DIHYDRO-

Database IDs

• CAS Number: 744982-80-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2245772
• LogD (pH = 7.4): -0.051327728
• Log P: 1.722291
• Molar Refractivity: 48.2556 cm^3
• Polarizability: 19.109013 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%