(2S,3S)-2-amino-3-methylpentanoic acid hydrochloride

• ChemBase ID: 157792
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: CC[C@H](C)[C@@H](C(=O)O)N.Cl
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)N)C.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-3-4(2)5(7)6(8)9;/h4-5H,3,7H2,1-2H3,(H,8,9);1H/t4-,5-;/m0./s1
• InChIKey: GBKVTQSWZCBVSL-FHAQVOQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-amino-3-methylpentanoic acid hydrochloride
• IUPAC Traditional name: L-isoleucine hydrochloride
• Synonyms: L-Isoleucine hydrochloride solution; L-异亮氨酸盐酸盐 溶液

Database IDs

• CAS Number: 17694-98-3
• MDL Number: MFCD00272262
• Beilstein Number: 5593455
• PubChem SID: 24873349; 162251929
• PubChem CID: 16213693

CALCULATED PROPERTIES

• Acid pKa: 2.7913082
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5088165
• LogD (pH = 7.4): -1.5107228
• Log P: -1.5084066
• Molar Refractivity: 34.0939 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• UN Number: 1789
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 1789 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 mM amino acid in 0.1 M HCl
• Grade: analytical standard
• Empirical Formula (Hill Notation): C6H13NO2 · HCl