methyl (2S)-2-amino-5-carbamimidamidopentanoate dihydrochloride

• ChemBase ID: 102236
• Molecular Formular: C7H18Cl2N4O2
• Molecular Mass: 261.14942
• Monoisotopic Mass: 260.0806812
• SMILES: Cl.Cl.COC(=O)[C@@H](N)CCCNC(=N)N
• Canonical SMILES: COC(=O)[C@H](CCCNC(=N)N)N.Cl.Cl
• InChI: InChI=1S/C7H16N4O2.2ClH/c1-13-6(12)5(8)3-2-4-11-7(9)10;;/h5H,2-4,8H2,1H3,(H4,9,10,11);2*1H/t5-;;/m0../s1
• InChIKey: XQYZOBNLCUAXLF-XRIGFGBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-5-carbamimidamidopentanoate dihydrochloride
• IUPAC Traditional name: methyl (2S)-2-amino-5-carbamimidamidopentanoate dihydrochloride
• Synonyms: L-ARGININE METHYL ESTER DIHYDROCHLORIDE; L-Arginine methyl ester dihydrochloride; H-Arg-OMe 2HCl; L-精氨酸甲酯 二盐酸盐

Database IDs

• CAS Number: 26340-89-6
• EC Number: 247-622-0
• MDL Number: MFCD00038948
• Beilstein Number: 4159929
• PubChem SID: 162088060; 24846977
• PubChem CID: 117776

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -5.545643
• LogD (pH = 7.4): -4.0130873
• Log P: -1.3430574
• Molar Refractivity: 58.6922 cm^3
• Polarizability: 18.968315 Å^3
• Polar Surface Area: 114.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~190 °C (dec.)
• Optical Rotation: [α]20/D +21±1°, c = 2.5% in methanol

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (AT); 98%
• Linear Formula: HN=C(NH2)NH(CH2)3CH(NH2)COOCH3 · 2HCl

DETAILS

MP Biomedicals - 02100753

Dihydrochloride
Crystalline

Sigma Aldrich - 11030

Packaging
5 g in glass bottle