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

• ChemBase ID: 19261
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c12c(OCCC1N)cccc2.Cl
• Canonical SMILES: NC1CCOc2c1cccc2.Cl
• InChI: InChI=1S/C9H11NO.ClH/c10-8-5-6-11-9-4-2-1-3-7(8)9;/h1-4,8H,5-6,10H2;1H
• InChIKey: BVMKYKMJUZEGBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90609-63-5
• MDL Number: MFCD00490219
• PubChem SID: 160982568
• PubChem CID: 44630710

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0529904
• LogD (pH = 7.4): -0.86216843
• Log P: 0.88954484
• Molar Refractivity: 43.5612 cm^3
• Polarizability: 17.329132 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 96%