3-carbamimidamidopropanoic acid

• ChemBase ID: 104817
• Molecular Formular: C4H9N3O2
• Molecular Mass: 131.13316
• Monoisotopic Mass: 131.06947654
• SMILES: NC(=N)NCCC(=O)O
• Canonical SMILES: NC(=N)NCCC(=O)O
• InChI: InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)
• InChIKey: KMXXSJLYVJEBHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamimidamidopropanoic acid
• IUPAC Traditional name: 3-guanidinopropanoic acid
• Synonyms: DL-β-GUANIDINO PROPIONIC ACID; β-Guanidinopropionic acid; 3-Guanidinopropionic acid; 3-carbamimidamidopropanoic acid; β-GUANIDINOPROPIONIC ACID; 3-(Diaminomethylideneamino)propanoic acid; Guanidinopropionic acid

Database IDs

• CAS Number: 353-09-3
• EC Number: 206-530-0
• MDL Number: MFCD00045939
• Beilstein Number: 1705262
• PubChem SID: 24895277; 162091786
• PubChem CID: 67701
• CHEBI ID: 15968
• CHEMBL: 20489
• Chemspider ID: 61020
• KEGG ID: C03065
• MeSH Name: guanidopropionic+acid
• Wikipedia Title: Guanidinopropionic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.2836437
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.9103253
• LogD (pH = 7.4): -2.8894382
• Log P: -2.8892395
• Molar Refractivity: 41.4174 cm^3
• Polarizability: 11.747328 Å^3
• Polar Surface Area: 99.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White crystals
• Melting Point: 221 - 223°C; 222 °C (dec.)(lit.)
• Partition Coefficient: -1.472
• Hydrophobicity(logP): -3.78
• pKa: 4.219
• pKb: 9.778
• Odor: Odourless

Safety Information

• RTECS: AY3157500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; r36/37/38
• Safety Statements: 26-36; s26, s36
• GHS Pictograms: GHS exclamation mark; GHS07
• GHS Signal Word: WARNING; Warning
• GHS Hazard statements: 315, 319, 335; H315-H319-H335
• GHS Precautionary statements: 261, 305+351+338; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥99.0% (NT); 95%
• Grade: puriss.
• Ignition Residue: ≤0.05%
• Impurities: ≤0.5% water
• Linear Formula: HN=C(NH2)NHCH2CH2COOH

DETAILS

MP Biomedicals - 05220044

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02157284

Crystalline

Sigma Aldrich - G6878

包装
1, 5 g in glass bottle

Sigma Aldrich - 51022

Other Notes
Analogue of creatine1,2; Analogue of GABA3