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Hexanedioic acid,2-amino-, (2S)-(CAS No. 1118-90-7)

Hexanedioic acid,2-amino-, (2S)- C6H11NO4 (cas 1118-90-7) Molecular Structure

1118-90-7 Structure

Identification and Related Records

【Name】
Hexanedioic acid,2-amino-, (2S)-
【CAS Registry number】
1118-90-7
【Synonyms】
Hexanedioicacid, 2-amino-, (S)-
Hexanedioic acid, 2-amino-, L- (8CI)
(S)-2-Aminoadipicacid
L-Aminoadipic acid
L-a-Aminoadipate
L-a-Aminoadipic acid
【EINECS(EC#)】
210-960-4
【Molecular Formula】
C6H11NO4 (Products with the same molecular formula)
【Molecular Weight】
161.16
【Inchi】
InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1
【Canonical SMILES】
C(CC(C(=O)O)N)CC(=O)O
【Isomers smiles】
C(C[C@@H](C(=O)O)N)CC(=O)O
【MOL File】
1118-90-7.mol

Chemical and Physical Properties

【Appearance】
white solid
【Density】
1.333 g/cm3
【Melting Point】
203-205℃ (dec.)
【Boiling Point】
364 °C at 760 mmHg
【Vapour】
2.74E-06mmHg at 25°C
【Flash Point】
173.9 °C
【Alpha】
22 º (C=2, 5 N HCL 25 ºC)
【Storage temp】
Store at RT.
【Computed Properties】
Molecular Weight:161.15584 [g/mol]
Molecular Formula:C6H11NO4
XLogP3:-3.1
H-Bond Donor:3
H-Bond Acceptor:5
Rotatable Bond Count:5
Exact Mass:161.068808
MonoIsotopic Mass:161.068808
Topological Polar Surface Area:101
Heavy Atom Count:11
Formal Charge:0
Complexity:157
Isotope Atom Count:0
Defined Atom Stereocenter Count:1
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Donor Count:1
Feature 3D Anion Count:2
Feature 3D Cation Count:1
Effective Rotor Count:5
Conformer Sampling RMSD:0.6
CID Conformer Count:56

Safety and Handling

【Safety Statements 】
S24/25

Biomedical Effects and Toxicity

【Pharmacological Action】
- Drugs that bind to but do not activate excitatory amino acid receptors, thereby blocking the actions of agonists.

Supplier Location

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