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

• ChemBase ID: 249998
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: O1c2c(CC(C1)CN)cccc2.Cl
• Canonical SMILES: NCC1COc2c(C1)cccc2.Cl
• InChI: InChI=1S/C10H13NO.ClH/c11-6-8-5-9-3-1-2-4-10(9)12-7-8;/h1-4,8H,5-7,11H2;1H
• InChIKey: GUNSFNGIYCIFOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 113771-75-8
• MDL Number: MFCD07330841
• PubChem SID: 164305908
• PubChem CID: 16232368

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8468207
• LogD (pH = 7.4): -1.1409795
• Log P: 1.1630008
• Molar Refractivity: 48.3908 cm^3
• Polarizability: 19.100012 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 1.237

Product Information

• Purity: 95%
• Salt Data: HCl