methyl 2-[(13C)methylamino](1,2-13C2)acetate hydrochloride

• ChemBase ID: 135575
• Molecular Formular: C4H10ClNO2
• Molecular Mass: 143.55207341
• Monoisotopic Mass: 143.04710565
• SMILES: CO[13C](=O)[13CH2][15NH][13CH3].Cl
• Canonical SMILES: [13CH3][15NH][13CH2][13C](=O)OC.Cl
• InChI: InChI=1S/C4H9NO2.ClH/c1-5-3-4(6)7-2;/h5H,3H2,1-2H3;1H/i1+1,3+1,4+1,5+1
• InChIKey: HQZMRJBVCVYVQA-TUGXDYHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(^1^3C)methylamino](1,2-^1^3C₂)acetate hydrochloride
• IUPAC Traditional name: methyl 2-[(^1^3C)methylamino](1,2-^1^3C₂)acetate hydrochloride
• Synonyms: 13C,15N Labeled sarcosine methyl ester hydrochloride; Sarcosine-13C3, 15N methyl ester hydrochloride; 肌氨酸-13C3, 15N 甲酯 盐酸盐

Database IDs

• CAS Number: 945218-53-1
• MDL Number: MFCD09842693
• PubChem SID: 162229849
• PubChem CID: 71309319

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5619574
• LogD (pH = 7.4): -0.6150423
• Log P: -0.5690011
• Molar Refractivity: 25.5471 cm^3
• Polarizability: 10.418138 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-119 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C; 99 atom % 15N
• Mol. Weight: mol wt 143.52 by atom % calculation
• Linear Formula: 13CH315NH13CH213COOCH3 · HCl

DETAILS

Sigma Aldrich - 672815

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.