(2S)-2-amino-3-carbamimidamidopropanoic acid hydrochloride

• ChemBase ID: 155120
• Molecular Formular: C4H11ClN4O2
• Molecular Mass: 182.60874
• Monoisotopic Mass: 182.05705329
• SMILES: C([C@@H](C(=O)O)N)NC(=N)N.Cl
• Canonical SMILES: NC(=N)NC[C@@H](C(=O)O)N.Cl
• InChI: InChI=1S/C4H10N4O2.ClH/c5-2(3(9)10)1-8-4(6)7;/h2H,1,5H2,(H,9,10)(H4,6,7,8);1H/t2-;/m0./s1
• InChIKey: ZOXYHKHLLCDEAX-DKWTVANSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-carbamimidamidopropanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-amino-3-carbamimidamidopropanoic acid hydrochloride
• Synonyms: L-α-Amino-β-guanidinopropionic acid hydrochloride; L-2-Amino-3-guanidinopropionic acid hydrochloride

Database IDs

• CAS Number: 1482-99-1
• EC Number: 216-044-0
• MDL Number: MFCD00036989
• Beilstein Number: 6317820
• PubChem SID: 24890971; 162249258
• PubChem CID: 6451278

CALCULATED PROPERTIES

• Acid pKa: 2.0591154
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -4.9789352
• LogD (pH = 7.4): -3.7994802
• Log P: -3.712869
• Molar Refractivity: 44.4131 cm^3
• Polarizability: 13.271362 Å^3
• Polar Surface Area: 125.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~220 °C (dec.)

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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (CHN)
• Grade: purum
• Empirical Formula (Hill Notation): C4H10N4O2 · HCl