(3S)-3-aminohex-5-ynoic acid hydrochloride

• ChemBase ID: 141700
• Molecular Formular: C6H10ClNO2
• Molecular Mass: 163.6021
• Monoisotopic Mass: 163.04000625
• SMILES: C#CC[C@@H](CC(=O)O)N.Cl
• Canonical SMILES: C#CC[C@@H](CC(=O)O)N.Cl
• InChI: InChI=1S/C6H9NO2.ClH/c1-2-3-5(7)4-6(8)9;/h1,5H,3-4,7H2,(H,8,9);1H/t5-;/m0./s1
• InChIKey: FVKOZZHCHSRKJA-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-aminohex-5-ynoic acid hydrochloride
• IUPAC Traditional name: (3S)-3-aminohex-5-ynoic acid hydrochloride
• Synonyms: (S)-3-Amino-5-hexynoic acid hydrochloride; (S)-3-氨基-5-己炔酸 盐酸盐; (S)-3-氨基-5-己酸盐酸盐

Database IDs

• CAS Number: 332064-85-4; 270596-46-8
• MDL Number: MFCD01861006
• PubChem SID: 162235934
• PubChem CID: 2761700

CALCULATED PROPERTIES

• Acid pKa: 3.9065976
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.605527
• LogD (pH = 7.4): -2.5971975
• Log P: -2.596996
• 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

• Optical Rotation: [α]/D +13±1.5°, c = 1 in H2O

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥94.0% (TLC); 94%; 95%
• Empirical Formula (Hill Notation): C6H9NO2 · HCl

DETAILS

Sigma Aldrich - 711918

Packaging
100 mg in glass bottle