methyl 2-methyl-5-[(methylamino)methyl]furan-3-carboxylate hydrochloride

• ChemBase ID: 252027
• Molecular Formular: C9H14ClNO3
• Molecular Mass: 219.66536
• Monoisotopic Mass: 219.06622099
• SMILES: c1(c(oc(c1)CNC)C)C(=O)OC.Cl
• Canonical SMILES: CNCc1oc(c(c1)C(=O)OC)C.Cl
• InChI: InChI=1S/C9H13NO3.ClH/c1-6-8(9(11)12-3)4-7(13-6)5-10-2;/h4,10H,5H2,1-3H3;1H
• InChIKey: JNNKAMJUTSEYQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-5-[(methylamino)methyl]furan-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 2-methyl-5-[(methylamino)methyl]furan-3-carboxylate hydrochloride
• Synonyms: methyl 2-methyl-5-[(methylamino)methyl]-3-furoate hydrochloride

Database IDs

• MDL Number: MFCD07847636
• PubChem SID: 164307937
• PubChem CID: 16285960

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7864282
• LogD (pH = 7.4): -0.05645814
• Log P: 0.79487956
• Molar Refractivity: 48.8719 cm^3
• Polarizability: 18.622066 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.154

Product Information

• Purity: 95%
• Salt Data: HCl