2-[bis(propan-2-yl)amino]acetic acid hydrochloride

• ChemBase ID: 24120
• Molecular Formular: C8H18ClNO2
• Molecular Mass: 195.68702
• Monoisotopic Mass: 195.1026065
• SMILES: N(CC(=O)O)(C(C)C)C(C)C.Cl
• Canonical SMILES: CC(N(C(C)C)CC(=O)O)C.Cl
• InChI: InChI=1S/C8H17NO2.ClH/c1-6(2)9(7(3)4)5-8(10)11;/h6-7H,5H2,1-4H3,(H,10,11);1H
• InChIKey: XTCVNFBFACVLOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[bis(propan-2-yl)amino]acetic acid hydrochloride
• IUPAC Traditional name: (diisopropylamino)acetic acid hydrochloride
• Synonyms: Diisopropylamino-acetic acid hydrochloride

Database IDs

• MDL Number: MFCD09997655
• PubChem SID: 160987427
• PubChem CID: 46735981

CALCULATED PROPERTIES

• Acid pKa: 2.1728723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5158112
• LogD (pH = 7.4): -1.5157888
• Log P: -1.515699
• Molar Refractivity: 44.4075 cm^3
• Polarizability: 17.506392 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false