CAS 1783-96-6 D-Aspartic Acid (HCID 83887)

Overview

D-aspartic acid is the D-enantiomer of aspartic acid. It has a role as a mouse metabolite. It is a D-alpha-amino acid and an aspartic acid. It is a conjugate acid of a D-aspartate(1-). It is an enantiomer of a L-aspartic acid.

Names & identifiers

Preferred name: D-Aspartic Acid
IUPAC: (2R)-2-aminobutanedioic acid
English name: D-Aspartic acid
Molecular formula: C4H7NO4
Molecular weight: 133.1

Names & synonyms

D-Aspartic acid1783-96-6D-Aspartate(-)-Aspartic acid(2R)-2-aminobutanedioic acid(R)-Aspartic acidAspartic acid, D-DTXSID20456504SR0Q8YD1XDTXCID0025650CHEBI:17364NSC-97922

Show more names

D-ASPD-(-)-ASPARTIC ACIDH-D-ASP-OHAspartic acid D-formd-asparticH-D-AspD-Asp-OHNSC 97922xuyicaoyou

d aspartic acidD Aspartateaspartic acid d-RefChem:3889113-hydroxy-N-(2-methyl-1-oxo-2-propenyl)-(2R)-2-azaniumyl-4-hydroxy-4-oxobutanoate217-234-6(R)-2-aminosuccinic acid

Database identifiers

CAS: 1783-96-6
PubChem CID: 83887
DTXSID: DTXSID2045650
ChEMBL: CHEMBL29757
ChEBI: CHEBI:17364
UNII: 4SR0Q8YD1X
EC Number: 217-234-6
Nikkaji: J9.205C

Properties

Computed structural properties

XLogP: -2.8
Topological polar surface area: 101 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 9
Formal charge: 0
Complexity: 133

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

Physical DescriptionSolid

Collision Cross Section · 3 items

116.91 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

121.85 Å² [M-H]- [CCS Type: DT; Method: stepped-field]

120.1 Å² [M-H]-

Physicochemical properties

Melting point: 300 °C · >300 °C(lit.)
alpha: -25.8 · -25.8 º (c=5, 5N HCl)
Boiling point: 245.59 °C · 245.59°C (rough estimate)
Density: 1.66 · 1.66
refractive index: -25 ° · -25 ° (C=8, 50% HCl)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: Aqueous Acid (Sparingly)
pka: 1 · pK1: 1.89(0);pK2: 3.65;pK3: 9.60 (25°C)
form: Crystalline Powder
color: White to off-white
optical activity: 20 · [α]20/D 24°, c = 2.3 in 6 M HCl
Water Solubility: SOLUBLE
Merck: 14 · 14,840
BRN: 1723529 · 1723529
InChI: 1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1
InChIKey: CKLJMWTZIZZHCS-UWTATZPHSA-N
SMILES: N[C@H](CC(O)=O)C(O)=O
LogP: -1.075 · -1.075 (est)
CAS DataBase Reference: 1783 · 1783-96-6(CAS DataBase Reference)
FDA UNII: 4 SR0Q8YD1X · 4SR0Q8YD1X
NIST Chemistry Reference: D-aspartic acid(1783-96-6)
UNSPSC Code: 12352209 · 12352209
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 24 · 24/25-36-26
WGK Germany: 3 · 3
RTECS: 9097500 · CI9097500
HS Code: 29224995 · 29224995
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 88.9% (8 of 9) of all reports.

Warning

H315 (11.1%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationD-Aspartic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (11.1%)

Safety data

wgk: 3
rtecs: CI9097500
hs_code: 29224995
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 24/25-36-26
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Metabolite PathwaysAspartate Metabolism

Applications

UsesD-Aspartic acid modulates melatonin synthesis in the pineal gland.

UsesA non-essential amino acid found in food sources and dietary supplements. D-Aspartic acid's conjugate base D-aspartate has potential use as a a therapeutic agent in the treatment of schizophrenia-related symptoms.