(4S)-6-methyl-3,4-dihydro-2H-1-benzopyran-4-amine

• ChemBase ID: 808693
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: C1COc2ccc(cc2[C@H]1N)C
• Canonical SMILES: Cc1ccc2c(c1)[C@@H](N)CCO2
• InChI: InChI=1S/C10H13NO/c1-7-2-3-10-8(6-7)9(11)4-5-12-10/h2-3,6,9H,4-5,11H2,1H3/t9-/m0/s1
• InChIKey: LXNRUKZCRQFUCU-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-6-methyl-3,4-dihydro-2H-1-benzopyran-4-amine
• IUPAC Traditional name: (4S)-6-methyl-3,4-dihydro-2H-1-benzopyran-4-amine
• Synonyms: (S)-6-METHYLCHROMAN-4-AMINE

Database IDs

• CAS Number: 1018978-88-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5455418
• LogD (pH = 7.4): -0.37919065
• Log P: 1.4029663
• Molar Refractivity: 48.6024 cm^3
• Polarizability: 19.0947 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%