(4S)-8-fluoro-3,4-dihydro-2H-1-benzopyran-4-amine

• ChemBase ID: 808695
• Molecular Formular: C9H10FNO
• Molecular Mass: 167.1802032
• Monoisotopic Mass: 167.07464217
• SMILES: C1COc2c(cccc2[C@H]1N)F
• Canonical SMILES: N[C@H]1CCOc2c1cccc2F
• InChI: InChI=1S/C9H10FNO/c10-7-3-1-2-6-8(11)4-5-12-9(6)7/h1-3,8H,4-5,11H2/t8-/m0/s1
• InChIKey: HXACNHXAKSMYNU-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-8-fluoro-3,4-dihydro-2H-1-benzopyran-4-amine
• IUPAC Traditional name: (4S)-8-fluoro-3,4-dihydro-2H-1-benzopyran-4-amine
• Synonyms: (S)-8-FLUOROCHROMAN-4-AMINE

Database IDs

• CAS Number: 1003887-62-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8795485
• LogD (pH = 7.4): -0.5856825
• Log P: 1.0322468
• Molar Refractivity: 43.7776 cm^3
• Polarizability: 16.989649 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%