2-amino-5-carbamimidamidopentanoic acid hydrate hydrochloride

• ChemBase ID: 136961
• Molecular Formular: C6H17ClN4O3
• Molecular Mass: 228.67718
• Monoisotopic Mass: 228.0989181
• SMILES: C(CC(C(=O)O)N)CNC(=N)N.O.Cl
• Canonical SMILES: NC(=N)NCCCC(C(=O)O)N.O.Cl
• InChI: InChI=1S/C6H14N4O2.ClH.H2O/c7-4(5(11)12)2-1-3-10-6(8)9;;/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1H;1H2
• InChIKey: NUFCANQNMWVENN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-carbamimidamidopentanoic acid hydrate hydrochloride
• IUPAC Traditional name: arginine hydrate hydrochloride
• Synonyms: DL-2-Amino-5-guanidinopentanoic acid monohydrochloride monohydrate; H-DL-Arg-OH.HCl; DL-Arginine monohydrochloride monohydrate; DL-Arginine hydrochloride monohydrate; DL-精氨酸一盐酸盐一水化合物; DL-精氨酸 盐酸盐 一水合物

Database IDs

• CAS Number: 332360-01-7
• EC Number: 250-903-0
• MDL Number: MFCD00151031
• Beilstein Number: 4158960
• PubChem SID: 162231228
• PubChem CID: 2734011

CALCULATED PROPERTIES

• Acid pKa: 2.4118392
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -6.1142516
• LogD (pH = 7.4): -5.121845
• Log P: -3.1615653
• Molar Refractivity: 53.9231 cm^3
• Polarizability: 16.904032 Å^3
• Polar Surface Area: 125.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130 °C(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98+%; 99%
• Linear Formula: H2NC(=NH)NH(CH2)3CH(NH2)CO2H · HCl · H2O