(2S)-5-[(azaniumylmethanimidoyl)amino]-1-methoxy-1-oxopentan-2-aminium dichloride

• ChemBase ID: 302010
• Molecular Formular: C7H17Cl2N4O2
• Molecular Mass: 260.14148
• Monoisotopic Mass: 259.07285616
• SMILES: COC(=O)[C@H](CCCNC(=N)[NH2+])[NH3+].[Cl-].[Cl-]
• Canonical SMILES: COC(=O)[C@H](CCCNC(=N)[NH2+])[NH3+].[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: (2S)-5-[(azaniumylmethanimidoyl)amino]-1-methoxy-1-oxopentan-2-aminium dichloride
• IUPAC Traditional name: (2S)-5-[(ammoniomethanimidoyl)amino]-1-methoxy-1-oxopentan-2-aminium dichloride
• Synonyms: H-Arg-OMe.2HCl; L-Arginine methyl ester dihydrochloride; 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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -5.545643
• LogD (pH = 7.4): -4.0130873
• Log P: -1.3430574
• Molar Refractivity: 81.2778 cm^3
• Polarizability: 19.239922 Å^3
• Polar Surface Area: 117.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 190°C dec.
• Optical Rotation: +21 (c=2.5 in methanol)

Safety Information

• Storage Warning: Hygroscopic
• TSCA Listed: 是

Product Information

• Purity: 98%