N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine hydrochloride

• ChemBase ID: 242880
• Molecular Formular: C13H14ClNO2S
• Molecular Mass: 283.77376
• Monoisotopic Mass: 283.04337737
• SMILES: c12cc(NCc3sccc3)ccc1OCCO2.Cl
• Canonical SMILES: C1COc2c(O1)cc(cc2)NCc1cccs1.Cl
• InChI: InChI=1S/C13H13NO2S.ClH/c1-2-11(17-7-1)9-14-10-3-4-12-13(8-10)16-6-5-15-12;/h1-4,7-8,14H,5-6,9H2;1H
• InChIKey: AUFMGHUXUMDYEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine hydrochloride
• IUPAC Traditional name: N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine hydrochloride
• Synonyms: N-(thien-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine hydrochloride

Database IDs

• MDL Number: MFCD07701098
• PubChem SID: 164298790
• PubChem CID: 15945345

CALCULATED PROPERTIES

• Polarizability: 25.866753 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.575509
• LogD (pH = 7.4): 2.59624
• Log P: 2.596511
• Molar Refractivity: 68.7117 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.788

Product Information

• Purity: 95%
• Salt Data: HCl