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BENZYL-ALPHA-13C CYANIDE structure
BENZYL-ALPHA-13C CYANIDE structure

BENZYL-ALPHA-13C CYANIDE

Iupac Name:calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
CAS No.: 137-08-6
Molecular Weight:476.53
Modify Date.: 2022-03-28 02:23
1. Names and Identifiers
1.1 Name
BENZYL-ALPHA-13C CYANIDE
1.2 Synonyms

BENZYL-ALPHA-13C CYANIDE phenyl(acetonitrile-2-13c)

1.3 CAS No.
137-08-6
1.4 CID
443753
1.5 Molecular Formula
C16H22O11 (isomer)
1.6 Inchi
InChI=1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-2/t2*7-;/m00./s1
1.7 InChkey
FAPWYRCQGJNNSJ-UBKPKTQASA-L
1.8 Canonical Smiles
CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.[Ca+2]
1.9 Isomers Smiles
CC(C)(CO)[C@H](C(=O)NCCC(=O)[O-])O.CC(C)(CO)[C@H](C(=O)NCCC(=O)[O-])O.[Ca+2]
2. Properties
3.1 Melting point
190 °C
3.1 Boiling point
517.5°C at 760 mmHg
3.1 Refractive index
27 ° (C=5, H2O)
3.1 Precise Quality
476.16800
3.1 PSA
191.72000
3.1 logP
-1.45900
3. Safety and Handling
4.1 Risk Statements
20/21/22-37/38-41-48
4.1 Safety Statements
24/25-45-36/37/39-26-22
4.1 RIDADR
25kgs
4.1 WGK Germany
1
4.1 RTECS
RU4375000
4.1 Safety
Hazard Codes TRisk Statements 23/24/25-36/38Safety Statements 26-36/37/39-45RIDADR UN 2470 6.1/PG 3 WGK Germany 3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 476.53g/mol
  • Molecular Formula: C16H22O11
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 476.1682861
  • Monoisotopic Mass: 476.1682861
  • Complexity: 233
  • Rotatable Bond Count: 10
  • Hydrogen Bond Donor Count: 6
  • Hydrogen Bond Acceptor Count: 10
  • Topological Polar Surface Area: 219
  • Heavy Atom Count: 31
  • Defined Atom Stereocenter Count: 2
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 3
  • CACTVS Substructure Key Fingerprint: AAADcfB7PAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADhThgAYCCALAAgAIAAGQGAIAAAAAAAAAAIFIAAACEBgAgAAEQAAHFgCQAAAiAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
  • Calcium D-pantothenate is also called calcium Dextro-Pantothenic acid, D-Pantothenic acid hemicalcium salt, Vitamin B5 or (R)-(+)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-β-alanine hemicalcium salt with chemical formula HOCH2C(CH3)2CH(OH)CONHCH2CH2CO2 •1/2Ca[1]. Calcium D-Pantothenate is...
  • D-Calcium pantothenate (D-(+)-Pantothenic acid calcium salt; (+)-PANTOTHENIC ACID CALCIUMSALT; PANTOTHENIC ACID CALCIUM SALT; (R)-(+)-N-(2,4-DIHYDROXY-3,3-DIMETHYL-1-OXOBUTYL)-BETA-ALANINEHEMICALC-IUM SALT; VITAMIN B5; VITAMIN B3/B5; beta-alanine,n-(2,4-dihydroxy- 3,3-dimethyl-1-oxobutyl)-,calcium ...
8. Realated Product Infomation