methyl 2-amino-5-(1-nitrocarbamimidamido)pentanoate hydrochloride

• ChemBase ID: 132845
• Molecular Formular: C7H16ClN5O4
• Molecular Mass: 269.68604
• Monoisotopic Mass: 269.0890817
• SMILES: COC(=O)C(CCCNC(=N)N[N+](=O)[O-])N.Cl
• Canonical SMILES: COC(=O)C(CCCNC(=N)N[N+](=O)[O-])N.Cl
• InChI: InChI=1S/C7H15N5O4.ClH/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15;/h5H,2-4,8H2,1H3,(H3,9,10,11);1H
• InChIKey: QBNXAGZYLSRPJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-(1-nitrocarbamimidamido)pentanoate hydrochloride
• IUPAC Traditional name: methyl 2-amino-5-(1-nitrocarbamimidamido)pentanoate hydrochloride
• Synonyms: methyl 2-amino-5-(1-nitrocarbamimidamido)pentanoate hydrochloride; D-NAME; NG-Nitro-D-arginine methyl ester hydrochloride; Nω-Nitro-D-arginine methyl ester hydrochloride

Database IDs

• CAS Number: 50912-92-0
• MDL Number: MFCD00133613; MFCD01325054
• PubChem SID: 162227122; 24897713
• PubChem CID: 16219752

CALCULATED PROPERTIES

• Acid pKa: 10.0243025
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -3.239856
• LogD (pH = 7.4): -1.1268928
• Log P: -0.92778957
• Molar Refractivity: 65.6785 cm^3
• Polarizability: 20.961002 Å^3
• Polar Surface Area: 146.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0

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: 95%

DETAILS

Sigma Aldrich - N4770

Other Notes
Inactive isomer of NAME