4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3,6-tetrahydropyridine hydrochloride

• ChemBase ID: 246325
• Molecular Formular: C13H16ClNO2
• Molecular Mass: 253.72464
• Monoisotopic Mass: 253.08695644
• SMILES: c1(C2=CCNCC2)cc2c(OCCO2)cc1.Cl
• Canonical SMILES: N1CCC(=CC1)c1ccc2c(c1)OCCO2.Cl
• InChI: InChI=1S/C13H15NO2.ClH/c1-2-12-13(16-8-7-15-12)9-11(1)10-3-5-14-6-4-10;/h1-3,9,14H,4-8H2;1H
• InChIKey: VMHOBIIHHRVNEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144285
• PubChem SID: 164302235
• PubChem CID: 71757954

CALCULATED PROPERTIES

• Log P: 1.4805045
• Molar Refractivity: 63.1324 cm^3
• Polarizability: 24.471035 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7045395
• LogD (pH = 7.4): -0.6799541

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.163

Product Information

• Purity: 95%