ethyl 2-amino-5-carbamimidamidopentanoate hydrochloride

• ChemBase ID: 134018
• Molecular Formular: C8H19ClN4O2
• Molecular Mass: 238.71506
• Monoisotopic Mass: 238.11965355
• SMILES: CCOC(=O)C(CCCNC(=N)N)N.Cl
• Canonical SMILES: CCOC(=O)C(CCCNC(=N)N)N.Cl
• InChI: InChI=1S/C8H18N4O2.ClH/c1-2-14-7(13)6(9)4-3-5-12-8(10)11;/h6H,2-5,9H2,1H3,(H4,10,11,12);1H
• InChIKey: DUCUWLZKZPQJDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-carbamimidamidopentanoate hydrochloride
• IUPAC Traditional name: ethyl 2-amino-5-carbamimidamidopentanoate hydrochloride
• Synonyms: L-Arginine ethyl ester dihydrochloride

Database IDs

• CAS Number: 36589-29-4
• MDL Number: MFCD00038949
• PubChem SID: 24890700; 162228295
• PubChem CID: 16218888

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.9133887
• LogD (pH = 7.4): -3.5487118
• Log P: -0.9862494
• Molar Refractivity: 63.4408 cm^3
• Polarizability: 20.797354 Å^3
• Polar Surface Area: 114.22 Å^2
• Rotatable Bonds: 7
• 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