bis(methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine); oxalic acid

• ChemBase ID: 144391
• Molecular Formular: C16H26N4O4S2
• Molecular Mass: 402.53204
• Monoisotopic Mass: 402.13954733
• SMILES: Cc1c(scn1)CCNC.Cc1c(scn1)CCNC.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CNCCc1scnc1C.CNCCc1scnc1C
• InChI: InChI=1S/2C7H12N2S.C2H2O4/c2*1-6-7(3-4-8-2)10-5-9-6;3-1(4)2(5)6/h2*5,8H,3-4H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: RJGCQVICVITTEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine); oxalic acid
• IUPAC Traditional name: bis(methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine); oxalic acid
• Synonyms: N-Methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine hemioxalate salt

Database IDs

• MDL Number: MFCD18428086
• PubChem SID: 162238606
• PubChem CID: 53398934

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.457058
• LogD (pH = 7.4): -1.5385369
• Log P: 0.74285823
• Molar Refractivity: 43.7554 cm^3
• Polarizability: 16.830019 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C16H26N4O4S2

DETAILS

Sigma Aldrich - CBR00992

Analysis Note
may contain up to 1 eq water
Other Notes
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Legal Information
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