2-[(phosphonomethyl)amino](2-13C)acetic acid

• ChemBase ID: 139765
• Molecular Formular: C3H8NO5P
• Molecular Mass: 170.06573584
• Monoisotopic Mass: 170.01736383
• SMILES: C(N[13CH2]C(=O)O)P(=O)(O)O
• Canonical SMILES: OC(=O)[13CH2]NCP(=O)(O)O
• InChI: InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/i1+1
• InChIKey: XDDAORKBJWWYJS-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(phosphonomethyl)amino](2-^1^3C)acetic acid
• IUPAC Traditional name: [(phosphonomethyl)amino](^1^3C)acetic acid
• Synonyms: Glyphosate-2-13C; 草甘膦-2-13C

Database IDs

• CAS Number: 287399-31-9
• MDL Number: MFCD01075599
• PubChem SID: 162234013
• PubChem CID: 71310323

CALCULATED PROPERTIES

• Acid pKa: -0.58336174
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.5950933
• LogD (pH = 7.4): -7.237245
• Log P: -3.0976436
• Molar Refractivity: 31.3547 cm^3
• Polarizability: 12.89791 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 °C (dec.)(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 41-51/53
• Safety Statements: 26-39-61
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H411
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• RID/ADR: UN 3077 9/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 170.06 by atom % calculation
• Linear Formula: HO2C13CH2NHCH2PO(OH)2

DETAILS

Sigma Aldrich - 606502

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.