tert-butyl (2S)-2-aminopropanoate hydrochloride

• ChemBase ID: 105555
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: Cl.C[C@H](N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C([C@@H](N)C)OC(C)(C)C.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-5(8)6(9)10-7(2,3)4;/h5H,8H2,1-4H3;1H/t5-;/m0./s1
• InChIKey: WIQIWPPQGWGVHD-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-aminopropanoate hydrochloride
• IUPAC Traditional name: tert-butyl (2S)-2-aminopropanoate hydrochloride
• Synonyms: L-Alanine tert-butyl ester hydrochloride; L-ALANINE t-BUTYL ESTER HYDROCHLORIDE; tert-butyl (2S)-2-aminopropanoate hydrochloride; L-丙氨酸叔丁酯 盐酸盐

Database IDs

• CAS Number: 13404-22-3
• EC Number: 236-497-8
• MDL Number: MFCD00035524
• Beilstein Number: 3562140
• PubChem SID: 24890413; 24845828; 162092872
• PubChem CID: 11275390

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1969602
• LogD (pH = 7.4): 0.35000235
• Log P: 0.6211424
• Molar Refractivity: 39.072 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +1.4±0.2°, c = 2% in ethanol
• Hydrophobicity(logP): 1.238

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥98%; ≥99.0% (AT); 95%
• Linear Formula: CH3CH(NH2)COOC(CH3)3 · HCl

DETAILS

MP Biomedicals - 02191226

Hydrochloride
Purity: >98%