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Home> Encyclopedia >   /  Enzymes  /  Pharmaceutical Intermediates  /  Vitamins, Amino Acids and Coenzymes  /  Pharmaceutical  /  Organic Intermediates
Cobinamide, Co-(cyano-kC)-, dihydrogen phosphate(ester), inner salt, 3'-ester with (1,3-dihydro-5,6-dimethyl-1-a-D-ribofuranosyl-2H-benzimidazol-2-one-2-14C-kN3) (9CI) structure
Cobinamide, Co-(cyano-kC)-, dihydrogen phosphate(ester), inner salt, 3'-ester with (1,3-dihydro-5,6-dimethyl-1-a-D-ribofuranosyl-2H-benzimidazol-2-one-2-14C-kN3) (9CI) structure

Cobinamide, Co-(cyano-kC)-, dihydrogen phosphate(ester), inner salt, 3'-ester with (1,3-dihydro-5,6-dimethyl-1-a-D-ribofuranosyl-2H-benzimidazol-2-one-2-14C-kN3) (9CI)

Iupac Name:(2S)-2-amino-3,3-dimethylbutanoic acid
CAS No.:20859-02-3
Molecular Weight:131.175
1. Names and Identifiers
1.1 Name
Cobinamide, Co-(cyano-kC)-, dihydrogen phosphate(ester), inner salt, 3'-ester with (1,3-dihydro-5,6-dimethyl-1-a-D-ribofuranosyl-2H-benzimidazol-2-one-2-14C-kN3) (9CI)
1.2 Synonyms

Cobinamide,cyanide, dihydrogen phosphate (ester), inner salt, 3'-ester with 1,3-dihydro-1-a-D-ribofuranosyl-2H-benzimidazol-2-one-2-14C

1.3 CAS No.
20859-02-3
1.4 CID
164608
1.5 Inchi
InChI=1S/C6H13NO2/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m1/s1
1.6 InChkey
NPDBDJFLKKQMCM-SCSAIBSYSA-N
1.7 Canonical Smiles
CC(C)(C)C(C(=O)O)N
1.8 Isomers Smiles
CC(C)(C)[C@@H](C(=O)O)N
2. 3D Conformer
3. Properties
3.1 Density
1.01
3.2 Melting Point
300℃
3.3 Boiling Point
359.1°Cat760mmHg
3.4 Vapour
0.0499mmHg at 25°C
3.5 Refractive Index
-9 ° (C=3, H2O)
3.6 Alpha
6.3 o (C=4, 6 N HCL 200 oC)
4. Safety and Handling
4.1 Safety Statements
S22;S24/25
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

6. Computational chemical data
  • Molecular Weight:131.175g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • XLogP3-AA:_1.8
  • Exact Mass:131.095
  • Monoisotopic Mass:131.095
  • Complexity:115
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:63.3A^2
  • Heavy Atom Count:9
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADijBgAQCCABAAgAI AACQCAAAAAAAAAAAAIGAAAACABAAAAAAQAAEAAAAAAAAAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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