methyl 2-[(2-methoxy-2-oxoethyl)amino]acetate hydrochloride

• ChemBase ID: 152683
• Molecular Formular: C6H12ClNO4
• Molecular Mass: 197.61678
• Monoisotopic Mass: 197.04548555
• SMILES: COC(=O)CNCC(=O)OC.Cl
• Canonical SMILES: COC(=O)CNCC(=O)OC.Cl
• InChI: InChI=1S/C6H11NO4.ClH/c1-10-5(8)3-7-4-6(9)11-2;/h7H,3-4H2,1-2H3;1H
• InChIKey: IIWYYIACSUPJCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2-methoxy-2-oxoethyl)amino]acetate hydrochloride
• IUPAC Traditional name: methyl 2-[(2-methoxy-2-oxoethyl)amino]acetate hydrochloride
• Synonyms: methyl 2-[(2-methoxy-2-oxoethyl)amino]acetate hydrochloride; Dimethyl iminodiacetate hydrochloride; Dimethyl iminodiacetate hydrochloride; 氨基二乙酸二甲酯盐酸盐; 亚氨基二乙酸二甲酯 盐酸盐

Database IDs

• CAS Number: 39987-25-2
• MDL Number: MFCD00216724
• Beilstein Number: 3703236
• PubChem SID: 162246826; 24880409
• PubChem CID: 2727727

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.94581825
• LogD (pH = 7.4): -0.9451325
• Log P: -0.94512373
• Molar Refractivity: 36.4008 cm^3
• Polarizability: 14.95779 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~170 °C (dec.); ca 170°C
• Hydrophobicity(logP): -0.296

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0%; 95%; 98%
• Linear Formula: HN(CH2COOCH3)2 · HCl

DETAILS

Sigma Aldrich - 56795

Packaging
25 g in glass bottle