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

• ChemBase ID: 281743
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: c12c(OCC[C@@H]1N)c(Cl)ccc2
• Canonical SMILES: N[C@H]1CCOc2c1cccc2Cl
• InChI: InChI=1S/C9H10ClNO/c10-7-3-1-2-6-8(11)4-5-12-9(6)7/h1-3,8H,4-5,11H2/t8-/m0/s1
• InChIKey: YCWHOLRRUIEVQK-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07374053
• PubChem SID: 180667274
• PubChem CID: 47003485

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4289342
• LogD (pH = 7.4): -0.16734369
• Log P: 1.4935895
• Molar Refractivity: 48.366 cm^3
• Polarizability: 19.20791 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.811

Product Information

• Purity: 95%