3,4-dihydro-2H-1-benzopyran-6-ylmethanamine

• ChemBase ID: 19009
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c12c(OCCC2)ccc(c1)CN
• Canonical SMILES: NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C10H13NO/c11-7-8-3-4-10-9(6-8)2-1-5-12-10/h3-4,6H,1-2,5,7,11H2
• InChIKey: IVHMTTRMDOTDKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1-benzopyran-6-ylmethanamine
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzopyran-6-ylmethanamine
• Synonyms: chroman-6-ylmethylamine; C-Chroman-6-yl-methylamine; (3,4-dihydro-2H-chromen-6-ylmethyl)amine

Database IDs

• CAS Number: 55746-21-9
• MDL Number: MFCD08445722
• PubChem SID: 160982316
• PubChem CID: 18524876

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5660746
• LogD (pH = 7.4): -0.6600728
• Log P: 1.4258002
• Molar Refractivity: 48.9052 cm^3
• Polarizability: 19.095343 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%