2,3-dihydro-1,4-benzodioxin-6-ylmethanamine hydrochloride

• ChemBase ID: 234424
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: c12c(OCCO1)ccc(c2)CN.Cl
• Canonical SMILES: NCc1ccc2c(c1)OCCO2.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c10-6-7-1-2-8-9(5-7)12-4-3-11-8;/h1-2,5H,3-4,6,10H2;1H
• InChIKey: GVAPQIGVGPWPIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxin-6-ylmethanamine hydrochloride
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxin-6-ylmethanamine hydrochloride
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine hydrochloride

Database IDs

• CAS Number: 17413-10-4
• MDL Number: MFCD08445280
• PubChem SID: 164290334
• PubChem CID: 22467626

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3677585
• LogD (pH = 7.4): -1.3695623
• Log P: 0.6121468
• Molar Refractivity: 45.4888 cm^3
• Polarizability: 17.997501 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.018

Product Information

• Purity: 95%
• Salt Data: HCl