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
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220934-68-9
Bicyclo[3.1.1]heptane-1,4-dicarboxylicacid, 4-amino-
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6319-07-9
Bicyclo[2.2.1]heptane-2,3-dicarboxylicacid, 5,6-dibromo-
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791564-46-0
Bicyclo[2.2.1]heptane-2,3-dicarboxylicacid, 2-amino-, (1S,2S,3R,4R)-
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351870-33-2
CIS-ENDO-BICYCLO(2.2.1)HEPTANE-2,3-DICARBOXYLICACID,DISODIUMSALT
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791048-62-9
Bicyclo[2.2.1]heptane-2,6-dicarboxylicacid, 2-amino-, (1R,2R,4S,6R)-rel-(+)-
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243986-89-2
Bicyclo[2.2.1]heptane-2,6-dicarboxylicacid, 2-amino-, (1R,2R,4S,6R)-rel-
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5307-69-7
Bicyclo[2.2.1]heptane-2,3-dicarboxylicacid, 5-chloro-6-nitroso-