methyl 2-amino-2-cyclopropylacetate hydrochloride

• ChemBase ID: 52872
• Molecular Formular: C6H12ClNO2
• Molecular Mass: 165.61798
• Monoisotopic Mass: 165.05565631
• SMILES: C1(C(N)C(=O)OC)CC1.Cl
• Canonical SMILES: COC(=O)C(C1CC1)N.Cl
• InChI: InChI=1S/C6H11NO2.ClH/c1-9-6(8)5(7)4-2-3-4;/h4-5H,2-3,7H2,1H3;1H
• InChIKey: SRMSADQSMWKRRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-cyclopropylacetate hydrochloride
• IUPAC Traditional name: methyl 2-amino-2-cyclopropylacetate hydrochloride
• Synonyms: Methyl 2-amino-2-cyclopropylacetate hydrochloride

Database IDs

• CAS Number: 535936-86-8
• MDL Number: MFCD12031219
• PubChem SID: 162057635
• PubChem CID: 46863945

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9403945
• LogD (pH = 7.4): -0.3417312
• Log P: -0.00904794
• Molar Refractivity: 32.4598 cm^3
• Polarizability: 13.364334 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.0050

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%