(2S)-2-amino-2-methyl-4-phosphonobutanoic acid hydrochloride

• ChemBase ID: 132934
• Molecular Formular: C5H13ClNO5P
• Molecular Mass: 233.587181
• Monoisotopic Mass: 233.02198683
• SMILES: C[C@](CCP(=O)(O)O)(C(=O)O)N.Cl
• Canonical SMILES: OC(=O)[C@](CCP(=O)(O)O)(N)C.Cl
• InChI: InChI=1S/C5H12NO5P.ClH/c1-5(6,4(7)8)2-3-12(9,10)11;/h2-3,6H2,1H3,(H,7,8)(H2,9,10,11);1H/t5-;/m0./s1
• InChIKey: DNFXUQUECNSSJF-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2-methyl-4-phosphonobutanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-amino-2-methyl-4-phosphonobutanoic acid hydrochloride
• Synonyms: (S)-MAP4 hydrochloride; (S)-2-Amino-2-methyl-4-phosphonobutyric acid hydrochloride; (S)-2-氨基-2-甲基-4-膦酰基丁酸 盐酸盐

Database IDs

• MDL Number: MFCD06804601
• PubChem SID: 162227211; 24277822
• PubChem CID: 16219670

CALCULATED PROPERTIES

• Acid pKa: 1.6435422
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -6.1077137
• LogD (pH = 7.4): -6.7687774
• Log P: -3.4411204
• Molar Refractivity: 40.6602 cm^3
• Polarizability: 16.462873 Å^3
• Polar Surface Area: 120.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... GRM4(2914), GRM6(2916), GRM7(2917)

Product Information

• Biological Source: synthetic

DETAILS

Sigma Aldrich - M5560

Biochem/physiol Actions
Selective mGluR4,6,7 metabotropic glutamate receptor antagonist.