disodium (2S)-2-amino-5-{3-[(1S)-1-carboxy-2-carboxylatoethyl]carbamimidamido}pentanoate hydrate

• ChemBase ID: 144597
• Molecular Formular: C10H18N4Na2O7
• Molecular Mass: 352.25206
• Monoisotopic Mass: 352.0970875
• SMILES: C(C[C@@H](C(=O)[O-])N)CNC(=N)N[C@@H](CC(=O)[O-])C(=O)O.O.[Na+].[Na+]
• Canonical SMILES: N=C(N[C@H](C(=O)O)CC(=O)[O-])NCCC[C@@H](C(=O)[O-])N.O.[Na+].[Na+]
• InChI: InChI=1S/C10H18N4O6.2Na.H2O/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16;;;/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14);;;1H2/q;2*+1;/p-2/t5-,6-;;;/m0.../s1
• InChIKey: UCTAVRCIKYVVFI-VDBFCSKJSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (2S)-2-amino-5-{3-[(1S)-1-carboxy-2-carboxylatoethyl]carbamimidamido}pentanoate hydrate
• IUPAC Traditional name: disodium (2S)-2-amino-5-{3-[(1S)-1-carboxy-2-carboxylatoethyl]carbamimidamido}pentanoate hydrate
• Synonyms: Argininosuccinic acid disodium salt hydrate; 精氨琥珀酸 二钠盐 水合物

Database IDs

• CAS Number: 918149-29-8(anhydrous)
• MDL Number: MFCD11656132
• PubChem SID: 24891012; 162238809
• PubChem CID: 71311106

CALCULATED PROPERTIES

• Acid pKa: 2.1364393
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): -6.251288
• LogD (pH = 7.4): -7.988196
• Log P: -5.797999
• Molar Refractivity: 96.9858 cm^3
• Polarizability: 25.313953 Å^3
• Polar Surface Area: 191.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥80%
• Empirical Formula (Hill Notation): C10H16N4Na2O6 · xH2O

DETAILS

Sigma Aldrich - A5707

Packaging
10 mg in autosmp vl
50, 250 mg in poly bottle