2,3-dihydro-1,4-benzodioxin-2-ylmethanamine hydrochloride

• ChemBase ID: 231950
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: O1c2c(OCC1CN)cccc2.Cl
• Canonical SMILES: NCC1COc2c(O1)cccc2.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c10-5-7-6-11-8-3-1-2-4-9(8)12-7;/h1-4,7H,5-6,10H2;1H
• InChIKey: QIPSWJFYYUTYHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxin-2-ylmethanamine hydrochloride; (2,3-dihydro-1,4-benzodioxin-2-yl)methanamine hydrochloride
• IUPAC Traditional name: 1,4-benzodioxan-2-methylamine hydrochloride
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-2-yl)methanamine hydrochloride; 2,3-Dihydro-1,4-Benzodioxin-2-methanamine hydrochloride; 2,3-DIHYDRO-BENZO[1,4]DIOXIN-2-YLMETHYLAMINE HYDROCHLORIDE

Database IDs

• CAS Number: 1446-27-1
• MDL Number: MFCD01309162
• PubChem SID: 164287860
• PubChem CID: 2849836

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1675088
• LogD (pH = 7.4): -0.8878898
• Log P: 0.7491616
• Molar Refractivity: 44.6354 cm^3
• Polarizability: 18.002054 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 1.193

Product Information

• Purity: 95%; 95+%; 98%
• Salt Data: HCl