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

• ChemBase ID: 64595
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c12c(COCC1N)cccc2.Cl
• Canonical SMILES: NC1COCc2c1cccc2.Cl
• InChI: InChI=1S/C9H11NO.ClH/c10-9-6-11-5-7-3-1-2-4-8(7)9;/h1-4,9H,5-6,10H2;1H
• InChIKey: RLECIOZWNPNKKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 147663-00-1
• MDL Number: MFCD08448171
• PubChem SID: 162030334
• PubChem CID: 17750402

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0272436
• LogD (pH = 7.4): -0.67757106
• Log P: 0.8630331
• Molar Refractivity: 43.7997 cm^3
• Polarizability: 17.3393 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%