2-carbamimidamido(2H2)acetic acid

• ChemBase ID: 135027
• Molecular Formular: C3H7N3O2
• Molecular Mass: 117.10658
• Monoisotopic Mass: 117.05382648
• SMILES: C(C(=O)O)NC(=N)N
• Canonical SMILES: NC(=N)NCC(=O)O
• InChI: InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
• InChIKey: BPMFZUMJYQTVII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-carbamimidamido(^2H₂)acetic acid
• IUPAC Traditional name: carbamimidamido(^2H₂)acetic acid
• Synonyms: Guanidineacetic acid-2,2-d2; 乙酸胍-2,2-d2

Database IDs

• CAS Number: 1173020-63-7
• MDL Number: MFCD04118279
• PubChem SID: 162229302
• PubChem CID: 71309039

CALCULATED PROPERTIES

• Acid pKa: 3.3686967
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.1288266
• LogD (pH = 7.4): -3.1262124
• Log P: -3.1262057
• Molar Refractivity: 36.718 cm^3
• Polarizability: 9.945617 Å^3
• Polar Surface Area: 99.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-36/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 119.08 by atom % calculation
• Linear Formula: H2NC(=NH)NHCD2CO2H

DETAILS

Sigma Aldrich - 615676

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.