CAS 22884-10-2 Imidazole-1-acetic acid (HCID 656129)

Overview

Imidazol-1-ylacetic acid is an imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by an imidazol-1-yl group. It has a role as a metabolite. It is functionally related to an acetic acid.

Names & identifiers

Preferred name: Imidazole-1-acetic acid
IUPAC: 2-imidazol-1-ylacetic acid
English name: Imidazol-1-yl-acetic acid
Molecular formula: C5H6N2O2
Molecular weight: 126.11

Names & synonyms

22884-10-22-(1H-Imidazol-1-Yl)Acetic Acid1H-imidazole-1-acetic acid1H-imidazol-1-ylacetic acidImidazole-1-acetic acidimidazol-1-ylacetic acid1-Imidazoleacetic Acid2-(imidazol-1-yl)acetic acidWHC1J1G932CHEBI:70801DTXSID20177425RefChem:790727

Show more names

IMidazole-1-yl-acetic acid1H-Imidazole-1-aceticZoledronic Acid EP Impurity D(1-ImidazoLAKOS MSC-0001VITAS-BB TBB000646

DTXCID8099916607-175-8Imidazol-1-yl-acetic acid2-imidazol-1-ylacetic acid2-(1-Imidazolyl)acetic AcidMFCD017218001-Imidazolylacetic acid2-(N-Imidazolyl)acetic Acid

Database identifiers

CAS: 22884-10-2
PubChem CID: 656129
DTXSID: DTXSID20177425
ChEMBL: CHEMBL297390
ChEBI: CHEBI:70801
UNII: WHC1J1G932
EC Number: 607-175-8
Nikkaji: J2.360.406J

Properties

Computed structural properties

XLogP: -0.3
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 9
Formal charge: 0
Complexity: 116

Experimental & physicochemical properties

Melting Point268 - 269 °C

Physical DescriptionSolid

Physicochemical properties

Melting point: 258 °C · 258 °C
Boiling point: 392.1 · 392.1±25.0 °C(Predicted)
Density: 1.33 · 1.33±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Water (Slightly)
pka: 3.37 · 3.37±0.10(Predicted)
form: Solid
color: White to Pale Beige
InChI: InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)
InChIKey: QAFBDRSXXHEXGB-UHFFFAOYSA-N
SMILES: C1N(CC(O)=O)C=CN=1
CAS DataBase Reference: 22884 · 22884-10-2(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 1 J1G932 · WHC1J1G932
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 315 · H315-H318-H335
Precautionary statements: 280 · P280-P302+P352-P305+P351+P338+P310
target organs: Respiratory system
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-41-37/38
Safety Statements: 26 · 26-39
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
HS Code: 2933399090 · 2933399090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2.2% (1 of 46) of reports.

Danger

H315 (91.3%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (91.3%)

Safety data

wgk: WGK 3
hs_code: 2933399090
risk_code: 36/37/38-41-37/38
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi
safety_code: 26-39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H318-H335
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P280-P302+P352-P305+P351+P338+P310

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Applications

UsesAn impurity arising in the synthesis of zoledronic acid (Z623500).

Upstream & downstream products

Upstream raw materials

1H-Imidazole-1-acetic acid, 1,1-dimethylethyl ester

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

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

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]

科瑞迪化学400-821-5857 021-64326257 · [email protected]

Additional notes

DefinitionChEBI: Imidazol-1-ylacetic acid is an imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by an imidazol-1-yl group. It has a role as a metabolite. It is functionally related to an acetic acid.