(2S)-3-(tert-butylamino)propane-1,2-diol

• ChemBase ID: 149623
• Molecular Formular: C7H17NO2
• Molecular Mass: 147.21538
• Monoisotopic Mass: 147.12592879
• SMILES: CC(C)(C)NC[C@@H](CO)O
• Canonical SMILES: OC[C@H](CNC(C)(C)C)O
• InChI: InChI=1S/C7H17NO2/c1-7(2,3)8-4-6(10)5-9/h6,8-10H,4-5H2,1-3H3/t6-/m0/s1
• InChIKey: JWBMVCAZXJMSOX-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(tert-butylamino)propane-1,2-diol
• IUPAC Traditional name: (2S)-3-(tert-butylamino)propane-1,2-diol
• Synonyms: (S)-(-)-3-tert-Butylamino-1,2-propanediol; (S)-3-(tert-ButylaMino)propane-1,2-diol; (S)-(-)-3-叔丁基氨基-1,2-丙二醇

Database IDs

• CAS Number: 30315-46-9
• EC Number: 250-125-1
• MDL Number: MFCD00190165
• PubChem SID: 24870857; 162243786
• PubChem CID: 2733671

CALCULATED PROPERTIES

• Acid pKa: 14.004258
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.6520207
• LogD (pH = 7.4): -2.6798215
• Log P: -0.45935577
• Molar Refractivity: 40.7538 cm^3
• Polarizability: 16.39149 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-89 °C(lit.)
• Optical Rotation: [α]23/D -30°, c = 2 in 1 M HCl

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: (CH3)3CNHCH2CH(OH)CH2OH

DETAILS

Sigma Aldrich - 472980

Packaging
1, 5 g in glass bottle