CAS 56613-61-7 p-Nitro-D-phenylalanine (HCID 679497)

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Basic information

CAS: 56613-61-7
Standard SMILES: N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: GTVVZTAFGPQSPC-MRVPVSSYSA-N
Molecular formula: C9H10N2O4
Average molar mass: 210.19 g/mol
Monoisotopic mass: 210.0640568

Names & identifiers

Preferred name: p-Nitro-D-phenylalanine
IUPAC: (2R)-2-amino-3-(4-nitrophenyl)propanoic acid
English name: 4-Nitro-D-phenylalanine hydrate
Molecular formula: C9H10N2O4
Molecular weight: 210.19

Names & synonyms

56613-61-7p-Nitro-D-PhenylalanineRefChem:10942014-Nitro-D-phenylalanineH-D-Phe(4-NO2)-OH(2R)-2-amino-3-(4-nitrophenyl)propanoic acid(R)-2-amino-3-(4-nitrophenyl)propanoic acidMFCD00066016D-4-NitropheD-Phenylalanine, 4-nitro-4-nitro-phenylalanined-4-nitrophenylalanine

Show more names

Nitro DZ-Arg.HClD-4-NO2-Phe-OHD-(P-NO2)PHE-OHD-Phe(4-NO2)·H2OH-D-PHE(P-NO2)-OH

H-p-Nitro-D-Phe-OHD-Phe(4-NO2)-OHSCHEMBL5033123-(4-Nitrophenyl)-D-alanineSCHEMBL12463780DTXSID60350452GTVVZTAFGPQSPC-MRVPVSSYSA-NH-D-Phe(4-NO2)-OH H2O

Database identifiers

CAS: 56613-61-7
PubChem CID: 679497
DTXSID: DTXSID60350452
EC Number: 677-824-8
Nikkaji: J232.140H

Properties

Computed structural properties

XLogP: -1.2
Topological polar surface area: 109 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 243

Physicochemical properties

Melting point: 238 · 238-240 °C (decomp)
Boiling point: 414.1 · 414.1±35.0 °C(Predicted)
alpha: -7 · -7 º (c=2%,1N HCl)
Density: 1.408 · 1.408±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
pka: 2.12 · 2.12±0.10(Predicted)
form: Powder
color: Off-White
optical activity: 20 · [α]20/D 7.0±1°, c = 2% in 1 M HCl
BRN: 3205966 · 3205966
Major Application: peptide synthesis
InChI: 1S/C9H10N2O4.H2O/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15;/h1-4,8H,5,10H2,(H,12,13);1H2/t8-;/m1./s1
InChIKey: OLZDHJRNUIXKLU-DDWIOCJRSA-N
SMILES: O.N[C@H](Cc1ccc(cc1)[N+]([O-])=O)C(O)=O

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.