4-aminohex-5-ynoic acid

• ChemBase ID: 105625
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: NC(CCC(=O)O)C#C
• Canonical SMILES: NC(C#C)CCC(=O)O
• InChI: InChI=1S/C6H9NO2/c1-2-5(7)3-4-6(8)9/h1,5H,3-4,7H2,(H,8,9)
• InChIKey: BJNIHWSOVCDBHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminohex-5-ynoic acid
• IUPAC Traditional name: 4-aminohex-5-ynoic acid
• Synonyms: 4-Amino-5-hexynoic acid; γ-ACETYLENIC GABA; γ-Acetylenic GABA; 4-Amino-5-hexynoic acid

Database IDs

• CAS Number: 57659-38-3
• MDL Number: MFCD00468056
• PubChem SID: 162092894; 24278145
• PubChem CID: 3452

CALCULATED PROPERTIES

• Acid pKa: 4.163027
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6120682
• LogD (pH = 7.4): -2.6020093
• Log P: -2.5987368
• Molar Refractivity: 32.7082 cm^3
• Polarizability: 12.750984 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble5 mg/mL
• Apperance: white solid

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: MR0180450
• 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 ... ABAT(18)

DETAILS

MP Biomedicals - 02193573

A GABA transaminase inhibitor.

Sigma Aldrich - A230

Biochem/physiol Actions
Inhibitor of GABA transaminase.

REFERENCES

• Schousboe, et al., Neurochem. Res. , 11 : 1497, (1986).