CAS 58438-03-2 2-Naphthylalanine (HCID 185915)

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Basic information

CAS: 58438-03-2
Standard SMILES: N[C@@H](Cc1ccc2ccccc2c1)C(=O)O
InChIKey: JPZXHKDZASGCLU-LBPRGKRZSA-N
Molecular formula: C13H13NO2
Average molar mass: 215.25 g/mol
Monoisotopic mass: 215.09462866

Overview

3-naphthalen-2-yl-L-alanine is a 3-naphthalen-2-ylalanine that has L-confliguration. It is an enantiomer of a 3-naphthalen-2-yl-D-alanine.

Names & identifiers

Preferred name: 2-Naphthylalanine
IUPAC: (2S)-2-amino-3-naphthalen-2-ylpropanoic acid
English name: 3-(2-Naphthyl)-L-alanine
Molecular formula: C13H13NO2
Molecular weight: 215.25

Names & synonyms

58438-03-22-naphthylalaninebeta-2-naphthyl-l-alanineL-beta-(2-Naphthyl)alanine2-naphthalanineW425Q6KV9RJ353.121J2-Naphthalenepropanoic acid, alpha-amino-, (alphaS)-Nap amino acidRefChem:4771273-(2-Naphthyl)-L-alanineH-2-Nal-OH

Show more names

L-2-Nal-OH3-(2-NAPHTHYL)-L-ALANINE HCL(S)-2-AMINO-3-(NAPHTHALEN-2-YL)PROPANOIC ACID HYDROCHLORIDENaphthyl LH-2-Nal-OH·HClL-2-Napthyl alanine2-Naphthyl-L-AlanineL-Ala(2-naphthyl)-OH3-(2-phthyl)-L-alanine3-Naphth-2-yl-L-alanine

(S)-2-Amino-3-(naphthalen-2-yl)propanoic acidl-2-naphthylalanine(2S)-2-amino-3-naphthalen-2-ylpropanoic acidL-3-(2-Naphthyl)-alanine(2S)-2-amino-3-(2-naphthyl)propanoic acidBETA-(2-NAPHTHYL)-ALANINEMFCD00066087L-3-(2-NAPHTHYL)ALANINE

Database identifiers

CAS: 58438-03-2

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 254

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

Physicochemical properties

Melting point: 240 °C · 240°C(dec.)(lit.)
Boiling point: 355.53 °C · 355.53°C (rough estimate)
Density: 1.1242 · 1.1242 (rough estimate)
refractive index: 1.548 · 1.5480 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: 1 mol/L · Soluble in 1mol/L NaOH.
pka: 2.21 · 2.21±0.30(Predicted)
form: Crystalline Powder
color: Off-white
CAS DataBase Reference: 58438 · 58438-03-2(CAS DataBase Reference)
FDA UNII: 425 Q6KV9R · W425Q6KV9R
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

wgk: 3
hs_code: 29224999
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25
Hazard statements: H315-H319-H335
Precautionary statements: P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Applications

Uses3-(2-Naphthyl)-L-alanine, is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.