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

• ChemBase ID: 287895
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: N[C@H]1CCOc2c1cccc2C(C)(C)C
• Canonical SMILES: N[C@H]1CCOc2c1cccc2C(C)(C)C
• InChI: InChI=1S/C13H19NO/c1-13(2,3)10-6-4-5-9-11(14)7-8-15-12(9)10/h4-6,11H,7-8,14H2,1-3H3/t11-/m0/s1
• InChIKey: FNOIBLQXMSCOST-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1228553-77-2
• MDL Number: MFCD11035834
• PubChem SID: 180673426
• PubChem CID: 46911930

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5131852
• LogD (pH = 7.4): 0.6562195
• Log P: 2.434601
• Molar Refractivity: 62.2271 cm^3
• Polarizability: 24.630821 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%