bis(2-(dimethylamino)acetic acid) hydrate

• ChemBase ID: 82253
• Molecular Formular: C8H20N2O5
• Molecular Mass: 224.2548
• Monoisotopic Mass: 224.13722175
• SMILES: O=C(O)CN(C)C.O=C(O)CN(C)C.O
• Canonical SMILES: CN(CC(=O)O)C.CN(CC(=O)O)C.O
• InChI: InChI=1S/2C4H9NO2.H2O/c2*1-5(2)3-4(6)7;/h2*3H2,1-2H3,(H,6,7);1H2
• InChIKey: ZJOGLFDJGOVRKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-(dimethylamino)acetic acid) hydrate
• IUPAC Traditional name: bis(dimethylglycine) hydrate
• Synonyms: 2-(Dimethylamino)acetic acid hemihydrate

Database IDs

• MDL Number: MFCD01763820
• PubChem SID: 162069372
• PubChem CID: 2778281

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: 4
• Lipinski's Rule of Five: true