(2S)-2-amino-3-(4-nitrophenyl)propanoic acid;hydrate

HCID 2734751

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Basic information

CAS: 207591-86-4
Standard SMILES: N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O.O
InChIKey: OLZDHJRNUIXKLU-QRPNPIFTSA-N
Molecular formula: C9H12N2O5
Average molar mass: 228.2 g/mol
Monoisotopic mass: 228.07462148

Names & identifiers

Preferred name: (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;hydrate
IUPAC: (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;hydrate
English name: 4-Nitro-L-phenylalanine monohydrate
Molecular formula: C9H12N2O5
Molecular weight: 228.2

Names & synonyms

(2S)-2-amino-3-(4-nitrophenyl)propanoic acid;hydrateRefChem:398285681-542-0207591-86-44-Nitro-L-phenylalanine monohydrate(S)-2-Amino-3-(4-nitrophenyl)propanoic acid hydrate4-Nitro-L-Phenylalanine HydrateH-Phe(4-NO2)-OH.H2O(2S)-2-amino-3-(4-nitrophenyl)propanoic Acid HydrateL-Phenylalanine, 4-nitro-, hydrate (1:1)MFCD00150543p-Nitro-L-phenylalanine Hydrate

Show more names

Phe(NO2).H2O4-NO2-Phe.H2OH-PHE(4-NO2)-OHCAS:207591-86-4L-Phe(4-NO2).H2OH-PHE(NO2)-OH H2OH-Phe(4'-NO2)-OH2OH-L-Phe(4'-NO2)H2OH-Phe(4'-NO2) H2O

4-Nitro-L-phenylalanine Monohydrate;4-NITRO-L-PHENYLALANIN HYDRATEL-Phenylalanine, 4-nitro-, monohydrateM031904-Nitro-phenylalanine hydrate4-nitrophenylalanine monohydrateSCHEMBL4754409HMS560H16

Database identifiers

Properties

Computed structural properties

Topological polar surface area: 110 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 243

Physicochemical properties

Melting point: 245 · 245-251 °C (dec.)(lit.)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
form: Powder
color: Off-White
optical activity: 25 · [α]25/D +6.8°, c = 1.3 in 3 M HCl
BRN: 2809673 · 2809673
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-;/m0./s1
InChIKey: OLZDHJRNUIXKLU-QRPNPIFTSA-N
SMILES: O.N[C@@H](Cc1ccc(cc1)[N+]([O-])=O)C(O)=O
CAS DataBase Reference: 207591 · 207591-86-4(CAS DataBase Reference)
UNSPSC Code: 12352209 · 12352209
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Danger

H301 (22.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (22.2%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
rtecs: AY7400000
ridadr: UN2811
hs_code: 29224999
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 22-24/25
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Usesp-Nitro-L-phenylalanine is used in the synthesis of Zolmitriptan (Z639000).

Uses4-Nitro-L-phenylalanine monohydrate is used in the synthesis of Zolmitriptan.

Suppliers100 total

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

Hangzhou Go Top Peptide Biotech0571-88211921 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Syntechem Co.,Ltd[email protected]

Related reactions

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Compound notes

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