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

• ChemBase ID: 812971
• Molecular Formular: C10H12ClNO
• Molecular Mass: 197.66138
• Monoisotopic Mass: 197.06074169
• SMILES: N(C)C1COc2ccc(cc2C1)Cl
• Canonical SMILES: CNC1Cc2cc(Cl)ccc2OC1
• InChI: InChI=1S/C10H12ClNO/c1-12-9-5-7-4-8(11)2-3-10(7)13-6-9/h2-4,9,12H,5-6H2,1H3
• InChIKey: VJVYUSDYLARVIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-methyl-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: 6-chloro-N-methyl-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: (6-CHLORO-CHROMAN-3-YL)-METHYLAMINE

Database IDs

• CAS Number: 885271-38-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9997138
• LogD (pH = 7.4): 0.1809571
• Log P: 2.1548715
• Molar Refractivity: 53.0302 cm^3
• Polarizability: 20.947332 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%