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Bicyclo[2.2.1]heptane-2,3-dicarboxylicacid, 2-amino-, (1R,2S,3R,4S)- structure
Bicyclo[2.2.1]heptane-2,3-dicarboxylicacid, 2-amino-, (1R,2S,3R,4S)- structure

Bicyclo[2.2.1]heptane-2,3-dicarboxylicacid, 2-amino-, (1R,2S,3R,4S)-

Iupac Name:calcium;2-hydroxypropanoate
CAS No.: 814-80-2
Molecular Weight:218.218
Modify Date.: 2022-03-23 07:02
1. Names and Identifiers
1.1 Name
Bicyclo[2.2.1]heptane-2,3-dicarboxylicacid, 2-amino-, (1R,2S,3R,4S)-
1.2 Synonyms

(1R,2S,3R,4S)-2-Aminobicyclo[2.2.1]heptane-2,3-dicarboxylic acid Bicyclo[2.2.1]heptane-2,3-dicarboxylicacid, 2-amino-, [1R-(exo,exo)]- (9CI) CTK2H6036 DTXSID70724201

1.3 CAS No.
814-80-2
1.4 CID
13144
1.5 Molecular Formula
C10H10F2S (isomer)
1.6 Inchi
InChI=1S/2C3H6O3.Ca/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2
1.7 InChkey
MKJXYGKVIBWPFZ-UHFFFAOYSA-L
1.8 Canonical Smiles
CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Ca+2]
1.9 Isomers Smiles
CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Ca+2]
2. Properties
3.1 Melting point
> 120
3.1 Refractive index
INDEX OF REFRACTION: 1.470 (ALPHA), 1.510 (GAMMA); ELONGATION: +, EXTINCTION PARALLEL
3.1 Flash Point
235.3°C
3.1 Precise Quality
218.01000
3.1 PSA
120.72000
3.1 logP
-3.76580
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
26-36/37/39
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H320 Causes eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 218.218g/mol
  • Molecular Formula: C10H10F2S
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 218.0103289
  • Monoisotopic Mass: 218.0103289
  • Complexity: 53.5
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 6
  • Topological Polar Surface Area: 121
  • Heavy Atom Count: 13
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 3
  • CACTVS Substructure Key Fingerprint: AAADccBgOAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation