methyl 5-(aminomethyl)-2-methylfuran-3-carboxylate hydrochloride

• ChemBase ID: 256038
• Molecular Formular: C8H12ClNO3
• Molecular Mass: 205.63878
• Monoisotopic Mass: 205.05057093
• SMILES: c1(c(oc(c1)CN)C)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1cc(oc1C)CN.Cl
• InChI: InChI=1S/C8H11NO3.ClH/c1-5-7(8(10)11-2)3-6(4-9)12-5;/h3H,4,9H2,1-2H3;1H
• InChIKey: NQTKYQKAQGGADP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(aminomethyl)-2-methylfuran-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 5-(aminomethyl)-2-methylfuran-3-carboxylate hydrochloride
• Synonyms: methyl 5-(aminomethyl)-2-methyl-3-furoate hydrochloride

Database IDs

• MDL Number: MFCD10686728
• PubChem SID: 164311948
• PubChem CID: 43810610

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.028092
• LogD (pH = 7.4): -0.3340671
• Log P: 0.36229917
• Molar Refractivity: 44.0973 cm^3
• Polarizability: 16.79236 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.738

Product Information

• Purity: 95%