methyl 1-aminocyclopropane-1-carboxylate hydrochloride

• ChemBase ID: 73991
• Molecular Formular: C5H10ClNO2
• Molecular Mass: 151.5914
• Monoisotopic Mass: 151.04000625
• SMILES: NC1(CC1)C(=O)OC.Cl
• Canonical SMILES: COC(=O)C1(N)CC1.Cl
• InChI: InChI=1S/C5H9NO2.ClH/c1-8-4(7)5(6)2-3-5;/h2-3,6H2,1H3;1H
• InChIKey: CHSDCWKLSHPKFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-aminocyclopropane-1-carboxylate hydrochloride
• IUPAC Traditional name: methyl 1-aminocyclopropane-1-carboxylate hydrochloride
• Synonyms: 1-Aminocyclopropanecarboxylic acid methyl ester hydrochloride; Methyl 1-aminocyclopropanecarboxylate hydrochloride; ACC Methyl Ester Hydrochloride; Methyl 1-Aminocyclopropanecarboxylate Hydrochloride; 1-Aminocyclopropane-1-carboxylic Acid Methyl Ester Hydrochloride; Methyl 1-aminocyclopropanecarboxylate hydrochloride; 1-Aminocyclopropane-1-carboxylic acid methyl ester hydrochloride; Methyl 1-aminocyclopropane-1-carboxylate hydrochloride

Database IDs

• CAS Number: 72784-42-0
• MDL Number: MFCD00078879
• PubChem SID: 24890910; 162038910
• PubChem CID: 12760695

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0238914
• LogD (pH = 7.4): -0.5315053
• Log P: -0.30786982
• Molar Refractivity: 28.0235 cm^3
• Polarizability: 11.534429 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Crystalline Solid
• Melting Point: 173 - 175°C; 185-186°C; 185-186°C
• Hydrophobicity(logP): -0.494

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 98%

DETAILS

Toronto Research Chemicals - A603600

It is used in pharmaceutical compositions.

REFERENCES

• Penin, F., et al.: Hepatology, 39, 5 (2004)
• Evans, K., et al.: Bioorg. Med. Chem. Lett., 16, 2205 (2004)
• Zhou, Y., et al.: Bioorg. Med. Chem. Lett., 18, 1419 (2004)