(3,4-dihydro-2H-1-benzopyran-2-yl)methanamine

• ChemBase ID: 802217
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: C(N)C1CCc2c(O1)cccc2
• Canonical SMILES: NCC1CCc2c(O1)cccc2
• InChI: InChI=1S/C10H13NO/c11-7-9-6-5-8-3-1-2-4-10(8)12-9/h1-4,9H,5-7,11H2
• InChIKey: BSRHATGBRQMDRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dihydro-2H-1-benzopyran-2-yl)methanamine
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzopyran-2-ylmethanamine
• Synonyms: (CHROMAN-2-YL)METHANAMINE

Database IDs

• CAS Number: 3990-59-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4040937
• LogD (pH = 7.4): -0.32645923
• Log P: 1.562815
• Molar Refractivity: 48.0518 cm^3
• Polarizability: 19.100029 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%