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

• ChemBase ID: 262966
• Molecular Formular: C9H11Cl2NO
• Molecular Mass: 220.09574
• Monoisotopic Mass: 219.02176934
• SMILES: c12c(OCCC1N)c(Cl)ccc2.Cl
• Canonical SMILES: NC1CCOc2c1cccc2Cl.Cl
• InChI: InChI=1S/C9H10ClNO.ClH/c10-7-3-1-2-6-8(11)4-5-12-9(6)7;/h1-3,8H,4-5,11H2;1H
• InChIKey: BXLLHMUHNIPMNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride
• IUPAC Traditional name: 8-chloro-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride
• Synonyms: 8-chloro-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride

Database IDs

• MDL Number: MFCD08544289
• PubChem SID: 164318876
• PubChem CID: 45792206

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.16734369
• Log P: 1.4935895
• Molar Refractivity: 48.366 cm^3
• Polarizability: 19.20791 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4289342

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 1.811

Product Information

• Purity: 95%