tert-butyl 3-aminopropanoate hydrochloride

• ChemBase ID: 34829
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C(=O)(OC(C)(C)C)CCN.Cl
• Canonical SMILES: NCCC(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-7(2,3)10-6(9)4-5-8;/h4-5,8H2,1-3H3;1H
• InChIKey: DOMTZTVJNZKUNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-aminopropanoate hydrochloride
• IUPAC Traditional name: tert-butyl 3-aminopropanoate hydrochloride
• Synonyms: tert-Butyl 3-aminopropanoate hydrochloride; β-Alanine t-butyl ester hydrochloride

Database IDs

• CAS Number: 15231-41-1; 58620-93-2
• MDL Number: MFCD00058258
• PubChem SID: 160998136; 24890719
• PubChem CID: 16218890

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6738484
• LogD (pH = 7.4): -1.5766307
• Log P: 0.2893909
• Molar Refractivity: 39.2775 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.838

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 95%; 95+%; 96%; 97%
• Empirical Formula (Hill Notation): C7H15NO2 · HCl

DETAILS

Sigma Aldrich - A3041

Biochem/physiol Actions
β-Alanine t-butyl ester is a C-terminal blocked derivative of β-alanine.