(3-aminopropyl)(methyl)phosphinic acid hydrochloride

• ChemBase ID: 131066
• Molecular Formular: C4H13ClNO2P
• Molecular Mass: 173.578281
• Monoisotopic Mass: 173.03724297
• SMILES: CP(=O)(CCCN)O.Cl
• Canonical SMILES: NCCCP(=O)(O)C.Cl
• InChI: InChI=1S/C4H12NO2P.ClH/c1-8(6,7)4-2-3-5;/h2-5H2,1H3,(H,6,7);1H
• InChIKey: ZZZRGSSRFFRTIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminopropyl)(methyl)phosphinic acid hydrochloride
• IUPAC Traditional name: 3-aminopropyl(methyl)phosphinic acid hydrochloride
• Synonyms: 3-Aminopropyl(methyl)phosphinic acid hydrochloride; 3-APMPA hydrochloride; SKF-97541 hydrochloride

Database IDs

• CAS Number: 168977-94-4
• MDL Number: MFCD00210184
• PubChem SID: 162225344; 24278806
• PubChem CID: 6603339

CALCULATED PROPERTIES

• Acid pKa: 1.9878153
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1173143
• LogD (pH = 7.4): -3.117776
• Log P: -3.11724
• Molar Refractivity: 33.8311 cm^3
• Polarizability: 13.400271 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Apperance: white

Safety Information

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

Pharmacology Properties

• Gene Information: human ... GABBR1(2550), GABBR2(9568)

DETAILS

Sigma Aldrich - A196

Biochem/physiol Actions
Selective GABAB receptor agonist; GABAC receptor antagonist.