tert-butyl N-[(2S)-2-hydroxypropyl]carbamate

• ChemBase ID: 298256
• Molecular Formular: C8H17NO3
• Molecular Mass: 175.22548
• Monoisotopic Mass: 175.12084341
• SMILES: C[C@@H](CNC(=O)OC(C)(C)C)O
• Canonical SMILES: C[C@@H](CNC(=O)OC(C)(C)C)O
• InChI: InChI=1S/C8H17NO3/c1-6(10)5-9-7(11)12-8(2,3)4/h6,10H,5H2,1-4H3,(H,9,11)/t6-/m0/s1
• InChIKey: YNJCFDAODGKHAV-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-2-hydroxypropyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-2-hydroxypropyl]carbamate
• Synonyms: (S)-tert-butyl (2-hydroxypropyl)carbamate; (S)-1-(Boc-amino)-2-propanol; (S)-1-(Boc-氨基)-2-丙醇

Database IDs

• CAS Number: 167938-56-9
• MDL Number: MFCD04974340
• PubChem SID: 180683787
• PubChem CID: 11789722

CALCULATED PROPERTIES

• Acid pKa: 14.68116
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5931115
• LogD (pH = 7.4): 0.5931115
• Log P: 0.5931115
• Molar Refractivity: 45.5029 cm^3
• Polarizability: 18.026667 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%