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

• ChemBase ID: 152420
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C[C@H](C(=O)OC(C)(C)C)N.Cl
• 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-;/m1./s1
• InChIKey: WIQIWPPQGWGVHD-NUBCRITNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-2-aminopropanoate hydrochloride
• IUPAC Traditional name: tert-butyl (2R)-2-aminopropanoate hydrochloride
• Synonyms: D-Alanine tert-butyl ester hydrochloride; tert-butyl (2R)-2-aminopropanoate hydrochloride; H-D-Ala-OtBu HCl; D-丙氨酸叔丁酯 盐酸盐

Database IDs

• CAS Number: 59531-86-1
• MDL Number: MFCD00077087
• Beilstein Number: 5763077
• PubChem SID: 162246565; 24858210
• PubChem CID: 16211919

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±0.3°, c = 2% in ethanol
• Hydrophobicity(logP): 0.798

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 30178

Packaging
1 g in poly bottle