2-[bis(2H3)methylamino]acetic acid hydrochloride

• ChemBase ID: 134895
• Molecular Formular: C4H10ClNO2
• Molecular Mass: 139.5807
• Monoisotopic Mass: 139.04000625
• SMILES: CN(CC(=O)O)C.Cl
• Canonical SMILES: CN(CC(=O)O)C.Cl
• InChI: InChI=1S/C4H9NO2.ClH/c1-5(2)3-4(6)7;/h3H2,1-2H3,(H,6,7);1H
• InChIKey: FKASAVXZZLJTNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[bis(^2H₃)methylamino]acetic acid hydrochloride
• IUPAC Traditional name: [bis(^2H₃)methylamino]acetic acid hydrochloride
• Synonyms: N-Methylsarcosine-dimethyl-d6 hydrochloride; N,N-Dimethyl-d6-glycine hydrochloride; N-甲基肌氨酸-二甲基-d6 盐酸盐; N,N-二甲基-d6-甘氨酸 盐酸盐

Database IDs

• CAS Number: 347840-03-3
• MDL Number: MFCD01317385
• PubChem SID: 162229171
• PubChem CID: 71308968

CALCULATED PROPERTIES

• Acid pKa: 1.8808128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.060791
• LogD (pH = 7.4): -3.0625443
• Log P: -3.0607824
• Molar Refractivity: 26.0727 cm^3
• Polarizability: 10.177998 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 190-192 °C(lit.)
• Mass Shift: M+6

Safety Information

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

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 145.56 by atom % calculation
• Linear Formula: (CD3)2NCH2CO2H · HCl

DETAILS

Sigma Aldrich - 592471

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.