2-aminoacetic acid

• ChemBase ID: 31
• Molecular Formular: C2H5NO2
• Molecular Mass: 75.0666
• Monoisotopic Mass: 75.03202841
• SMILES: OC(=O)CN
• Canonical SMILES: NCC(=O)O
• InChI: InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)
• InChIKey: DHMQDGOQFOQNFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminoacetic acid
• IUPAC Traditional name: glycine
• Brand Name: Glycolixir; Glycosthene; Gyn-Hydralin; Padil; Aciport; Glicoamin; Glycocoll
• Synonyms: Glycine, ACS; Glycine-2-3H; Glycine; GLYCINE, ELECTROPHORESIS GRADE; Additive Screening Solution 47/Fluka kit no 78374; Glycine solution; Glycine 1 M solution; 2-Aminoacetic acid; Aminoacetic acid; Aminoethanoic acid; Gly; Glycine; Glycolixir; Hampshire Glycine; GLYCINE ACS REAGENT GRADE; 6-Aminopurine HCl; ADENINE HYDROCHLORIDE; Glycocoll; G; GLYCINE FREE ACID; GLYCINE, USP GRADE; Glycinum; Aciport; Glicoamin; Glycosthene; Gyn-Hydralin; H 1; NSC 25936; NSC 2916; NSC 54188; Padil; 2-Aminoacetic acid; H-Gly-OH; 甘氨酸, ACS; 乙氨酸; 氨基乙酸; 氨基醋酸; 甘氨酸; 甘氨酸

Database IDs

• CAS Number: 21931-03-3; 6055-72-7; 56-40-6
• EC Number: 200-272-2; 231-791-2
• MDL Number: MFCD00135793; MFCD00008131
• Beilstein Number: 635782
• Merck Index: 144491
• PubChem SID: 46508219; 24895306; 24895210; 24849510; 24895135; 160963494; 24895290; 24860042; 24873323; 24901611; 24865701; 24895353; 24895355
• PubChem CID: 750
• CHEBI ID: 15428
• ATC CODE: B05CX03
• CHEMBL: 773
• Chemspider ID: 730
• DrugBank ID: DB00145
• FEMA ID: 3287
• IUPHAR ligand ID: 727
• KEGG ID: D00011
• Unique Ingredient Identifier: TE7660XO1C
• Wikipedia Title: Glycine
• Council of Europe Number: 4118
• Flavis Number: 17.034
• E Number: E640

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.307457
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4094565
• LogD (pH = 7.4): -3.4150424
• Log P: -3.4094596
• Molar Refractivity: 16.0034 cm^3
• Polarizability: 6.549665 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -3.34
• LOG S: 0.87
• Solubility (Water): 5.52e+02 g/l

PROPERTIES

• Solubility: 1 M HCl: soluble1 M at 20 °C, clear, colorless; 1 M HCl: soluble1 M, clear; 1 M HCl: soluble1 M, clear, colorless; 1 M HCl: soluble75 mg/L, clear, colorless (2.252g in 30mL); 24.99 g/100 mL (25 °C) in water; 249 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; H2O: soluble100 mg/mL; hydrochloric acid: soluble1 M at 20 °C, clear; soluble in ethanol, pyridine ; insoluble in ether
• Apperance: Crystalline; powder; Powder; white solid
• Melting Point: ~250 °C (dec.); 182 °C; 233 °C (decomposition); 240 °C (dec.)(lit.); ca 245°C dec.
• Boiling Point: >= 233 °C with decomposition
• Density: 1.03 g/mL at 20 °C; 1.16 g/ml; 1.595; 1.607 g/cm^3
• Absorption Wavelength: A1M/260, 1 M HCl ≤0.01; A1M/280 ≤0.15; A1M/280, 1 M HCl ≤0.01; λ: 260 nm Amax: 0.01; λ: 280 nm Amax: 0.01
• Hydrophobicity(logP): -3.4
• pKa: 2.34 (carboxyl), 9.6 (amino); 2.35; 2.35 (25°C)
• Fluorescence: λex 200-600; λem 300-800 nm (corresponds)
• pH: 5.9-6.4 (20 °C, 5%)
• Organoleptic: sweet

• Storage Condition: Room Temperature (15-30°C)
• RTECS: MB7600000
• European Hazard Symbols: R
• UN Number: 2910
• German water hazard class: 1; 3
• Hazard Class: 7
• TSCA Listed: 是
• LD50: 2600 mg/kg (mouse, oral)
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 2910 7
• Storage Temperature: 20-25°C; 2-8°C
• Regulation Compliance: FCC; FDA 21 CFR (170.50); FDA 21 CFR (172.320); FDA 21 CFR (172.812)

• Gene Information: rat ... Grin2a(24409)
• Allergens: no known allergens

• Purity: ≥98.5%; ≥99%; ~99%; >99.5%; ≥98.5%; ≥98.5% (NT); ≥99%; ≥99% (titration); ≥99% (TLC); ≥99.0%; ≥99.0% (NT); 98%; 98.5+%; 99%; 99.5+%; 99.7-101% (calc. to the dried substance); 99-101% (based on anhydrous substance)
• Grade: ACS