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

• ChemBase ID: 281845
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: c12c(OCC[C@@H]1N)cccc2
• Canonical SMILES: N[C@H]1CCOc2c1cccc2
• InChI: InChI=1S/C9H11NO/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4,8H,5-6,10H2/t8-/m0/s1
• InChIKey: LCOFMNJNNXWKOC-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 188198-38-1
• MDL Number: MFCD06761755
• PubChem SID: 180667376
• PubChem CID: 7065432

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0529904
• LogD (pH = 7.4): -0.86216843
• Log P: 0.88954484
• Molar Refractivity: 43.5612 cm^3
• Polarizability: 17.329132 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.958

Product Information

• Purity: 95%; 95+%