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

• ChemBase ID: 240354
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c12c(OCC[C@@H]1N)cccc2.Cl
• Canonical SMILES: N[C@H]1CCOc2c1cccc2.Cl
• InChI: InChI=1S/C9H11NO.ClH/c10-8-5-6-11-9-4-2-1-3-7(8)9;/h1-4,8H,5-6,10H2;1H/t8-;/m0./s1
• InChIKey: BVMKYKMJUZEGBU-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1035093-81-2
• MDL Number: MFCD08752571
• PubChem SID: 164296264
• PubChem CID: 56973613

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+%