Isoleucine (data page)

The complete data for Isoleucine

General information

Chemical formula: C6H13NO2 
Molar mass: 131.18 a g·mol−1
Systematic name:
(2S,3S)-2-amino-3-methylpentanoic acid
Abbreviations: I, Ile
Synonyms:
{2/α}-amino-{3/β}-methylvaleric acid
3-methyl-{/erythro-}norvaline
Amino-sec-butyl-acetic acid
Amino(1-methylpropyl)-acetic acid
Database data
SMILES: CC[C@H](C)[C@@H](C(=O)O)N b
InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1/f/h8H c
 ATC: N/A CAS: 73-32-5 DrugBank: N/A EINECS: 200-798-2 d PubChem: 6306
Physical properties
Structure
Crystal data
Spectral data
UV-Vis
IR
NMR
MS
Phase behavior
Solid properties
Tm: 284 °C
Liquid properties
Gas properties
Hazard properties
MSDS N/AMain hazards:
- N/A
NFPA 704
Flammability (red): no hazard codeHealth (blue): no hazard codeReactivity (yellow): no hazard codeSpecial hazards (white): no code
Flash point
- N/A
 R/S statement
R: N/A
S: N/A
RTECS number:
N/A
Chemical properties
XLogP: -1.743 epI: 6.02pKa: 2.26; 9.60Tautomers: Hydrogen bond: donor - 2 f;  acceptor - 3 g
Pharmacological properties
Except where noted otherwise, data are given for materials in their standard state (at 25 °C, 100 kPa)

References
  1. ^a ^b ^c ^d ^e ^f ^g CID 6306 from PubChem
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