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

• ChemBase ID: 293389
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: NC1CCOc2c1cc(C)cc2
• Canonical SMILES: Cc1ccc2c(c1)C(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
• InChIKey: LXNRUKZCRQFUCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3,4-dihydro-2H-1-benzopyran-4-amine
• IUPAC Traditional name: 6-methyl-3,4-dihydro-2H-1-benzopyran-4-amine
• Synonyms: 6-Methylchroman-4-amine; 6-METHYL-CHROMAN-4-YLAMINE

Database IDs

• CAS Number: 638220-39-0; 191608-11-4
• MDL Number: MFCD07371533
• PubChem SID: 180678920
• PubChem CID: 16244417

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: 95+%; 98%