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

• ChemBase ID: 257716
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: O1c2c(CC(C1)N)cccc2.Cl
• Canonical SMILES: NC1COc2c(C1)cccc2.Cl
• InChI: InChI=1S/C9H11NO.ClH/c10-8-5-7-3-1-2-4-9(7)11-6-8;/h1-4,8H,5-6,10H2;1H
• InChIKey: NSLATPDKWVAAIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1-benzopyran-3-amine hydrochloride
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzopyran-3-amine hydrochloride
• Synonyms: 3,4-dihydro-2H-chromen-3-ylamine hydrochloride

Database IDs

• CAS Number: 18518-71-3
• MDL Number: MFCD01736331
• PubChem SID: 164313626
• PubChem CID: 205708

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.832979
• LogD (pH = 7.4): -0.6783779
• Log P: 1.1182463
• Molar Refractivity: 43.4508 cm^3
• Polarizability: 17.254055 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 1.263

Product Information

• Purity: 95%