2-[(2-hydroxyethyl)amino]-3-methylbutanoic acid

• ChemBase ID: 135630
• Molecular Formular: C7H15NO3
• Molecular Mass: 161.1989
• Monoisotopic Mass: 161.10519335
• SMILES: CC(C)C(C(=O)O)NCCO
• Canonical SMILES: OCCNC(C(=O)O)C(C)C
• InChI: InChI=1S/C7H15NO3/c1-5(2)6(7(10)11)8-3-4-9/h5-6,8-9H,3-4H2,1-2H3,(H,10,11)
• InChIKey: AJNYQRXDVGKEIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)amino]-3-methylbutanoic acid
• IUPAC Traditional name: 2-[(2-hydroxyethyl)amino]-3-methylbutanoic acid
• Synonyms: 2-(2-Hydroxyethylamino)-3-methylbutyric acid; 2-(2-羟乙基氨基)-3-甲基丁酸

Database IDs

• MDL Number: MFCD09836220
• PubChem SID: 162229903
• PubChem CID: 107912

CALCULATED PROPERTIES

• Acid pKa: 2.1102753
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4201238
• LogD (pH = 7.4): -2.420594
• Log P: -2.4200404
• Molar Refractivity: 40.5598 cm^3
• Polarizability: 16.328009 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97% (CP)
• Empirical Formula (Hill Notation): C7H17NO3

DETAILS

Sigma Aldrich - 680338

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.