tert-butyl 2-aminoacetate hydrochloride

• ChemBase ID: 102474
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: Cl.CC(C)(C)OC(=O)CN
• Canonical SMILES: NCC(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-6(2,3)9-5(8)4-7;/h4,7H2,1-3H3;1H
• InChIKey: OSWULUXZFOQIRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-aminoacetate hydrochloride
• IUPAC Traditional name: tert-butyl 2-aminoacetate hydrochloride
• Synonyms: t-Butyl glycinate; GLYCINE t-BUTYL ESTER HYDROCHLORIDE; Glycine t-butyl ester hydrochloride; tert-butyl 2-aminoacetate hydrochloride; Glycine 1,1-Dimethylethyl Ester Hydrochloride; 1,1-Dimethylethyl Glycinate Hydrochloride; Glycine tert-Butyl Ester Monohydrochloride; tert-Butyl 2-Aminoacetate Hydrochloride; tert-Butylglycinate Hydrochloride; tert-Butyl aminoacetate hydrochloride; Glycine tert-butyl ester hydrochloride; 叔丁基氨基乙酸酯 盐酸盐; 甘氨酸叔丁酯 盐酸盐

Database IDs

• CAS Number: 6456-74-2; 27532-96-3
• MDL Number: MFCD00058255
• Beilstein Number: 3989048
• PubChem SID: 162088441; 24866682; 24861538
• PubChem CID: 2725036

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5321546
• LogD (pH = 7.4): -0.120159544
• Log P: 0.052378148
• Molar Refractivity: 34.5781 cm^3
• Polarizability: 14.082125 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear, colorless; Methanol; Water
• Apperance: White Solid
• Melting Point: 132-134°C; 136-138°C; 141 - 143°C; 141-143 °C(lit.)
• Hydrophobicity(logP): 0.0

Safety Information

• Storage Condition: 0°C, Desiccate
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (AT); 95%; 97%; 98%
• Grade: puriss.
• Linear Formula: H2NCH2CO2C(CH3)3 · HCl

DETAILS

MP Biomedicals - 02101826

Hydrochloride
Crystalline

Sigma Aldrich - 347957

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - G625175

A substituted Glycine (G615990) used as parakeratosis inhibitor and external composition for skin.

REFERENCES

• Pucci, B., et al.: Eur. Polymer J., 26, 731 (1990)