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

• ChemBase ID: 809012
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: NC1CCOc2ccc(cc12)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(N)CCO2
• InChI: InChI=1S/C9H10ClNO/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5,8H,3-4,11H2
• InChIKey: DLMNYSHJWHCTOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3,4-dihydro-2H-1-benzopyran-4-amine
• IUPAC Traditional name: 6-chloro-3,4-dihydro-2H-1-benzopyran-4-amine
• Synonyms: 6-CHLORO-CHROMAN-4-YLAMINE

Database IDs

• CAS Number: 765880-61-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4231056
• LogD (pH = 7.4): -0.1435603
• Log P: 1.4935895
• Molar Refractivity: 48.366 cm^3
• Polarizability: 19.181515 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%