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L-Asparagine,N2-[(phenylmethoxy)carbonyl]-(CAS No. 2304-96-3)

L-Asparagine,N2-[(phenylmethoxy)carbonyl]- C12H14N2O5 (cas 2304-96-3) Molecular Structure

2304-96-3 Structure

Identification and Related Records

【Name】
L-Asparagine,N2-[(phenylmethoxy)carbonyl]-
【CAS Registry number】
2304-96-3
【Synonyms】
Z-Asn-OH
Asparagine,N2-carboxy-, N-benzyl ester (6CI,7CI)
Asparagine, N2-carboxy-, N2-benzylester, L- (8CI)
Carbobenzoxy-L-asparagine
N2-(Benzyloxycarbonyl)-L-asparagine
NSC 59837
NSC 88498
【EINECS(EC#)】
218-969-5
【Molecular Formula】
C12H14N2O5 (Products with the same molecular formula)
【Molecular Weight】
266.25
【Inchi】
InChI=1/C12H14N2O5/c13-10(15)6-9(11(16)17)14-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,15)(H,14,18)(H,16,17)/t9-/m0/s1
【Canonical SMILES】
C1=CC=C(C=C1)COC(=O)NC(CC(=O)N)C(=O)O
【MOL File】
2304-96-3.mol

Chemical and Physical Properties

【Appearance】
White solid.
【Density】
1.355g/cm3
【Melting Point】
160-165℃
【Boiling Point】
580.6°Cat760mmHg
【Vapour】
2.54E-14mmHg at 25°C
【Refractive Index】
6.3 ° (C=1.6, AcOH)
【Flash Point】
304.9°C
【Alpha】
6.5 o (C=2, CH3COOH)
【Stability】
Stable under normal temperatures and pressures.
【Storage temp】
0-6°C
【Computed Properties】
Molecular Weight:266.24996 [g/mol]
Molecular Formula:C12H14N2O5
XLogP3-AA:-0.1
H-Bond Donor:3
H-Bond Acceptor:5
Rotatable Bond Count:7
Tautomer Count:6
Exact Mass:266.090272
MonoIsotopic Mass:266.090272
Topological Polar Surface Area:119
Heavy Atom Count:19
Formal Charge:0
Complexity:339
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Donor Count:2
Feature 3D Anion Count:1
Feature 3D Ring Count:1
Effective Rotor Count:8
Conformer Sampling RMSD:1
CID Conformer Count:142

Safety and Handling

【Hazard Codes】
Xi: Irritant;
【Risk Statements】
R20/21/22
【Safety Statements 】
S24/25
【HazardClass】
IRRITANT
【Hazard Note】

Irritant

Supplier Location

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