2-[1-methyl(13C)carbamimidamido]acetic acid hydrate

• ChemBase ID: 135080
• Molecular Formular: C4H11N3O3
• Molecular Mass: 150.14109484
• Monoisotopic Mass: 150.08339607
• SMILES: CN(CC(=O)O)[13C](=N)N.O
• Canonical SMILES: OC(=O)CN([13C](=N)N)C.O
• InChI: InChI=1S/C4H9N3O2.H2O/c1-7(4(5)6)2-3(8)9;/h2H2,1H3,(H3,5,6)(H,8,9);1H2/i4+1
• InChIKey: MEJYXFHCRXAUIL-VZHAHHFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-methyl(^1^3C)carbamimidamido]acetic acid hydrate
• IUPAC Traditional name: 1-methyl(^1^3C)carbamimidamidoacetic acid hydrate
• Synonyms: 4-Amidinosarcosine-(guanidino-13C) monohydrate; Creatine-(guanidino-13C) monohydrate; 肌氨酸酐-胍基-13C 一水合物; 肌酸-(胍基-13C) 一水合物

Database IDs

• CAS Number: 335081-01-1
• MDL Number: MFCD00190292
• PubChem SID: 24880525; 162229355
• PubChem CID: 16217246

CALCULATED PROPERTIES

• Acid pKa: 3.501029
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8677905
• LogD (pH = 7.4): -2.8642461
• Log P: -2.864224
• Molar Refractivity: 42.0127 cm^3
• Polarizability: 11.747328 Å^3
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 292 °C (dec.)(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 150.14 by atom % calculation
• Empirical Formula (Hill Notation): 13CC3H11N3O3

DETAILS

Sigma Aldrich - 569925

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.