tert-butyl N-[(2R)-1-hydroxybutan-2-yl]carbamate

• ChemBase ID: 139707
• Molecular Formular: C9H19NO3
• Molecular Mass: 189.25206
• Monoisotopic Mass: 189.13649347
• SMILES: CC[C@H](CO)NC(=O)OC(C)(C)C
• Canonical SMILES: CC[C@@H](NC(=O)OC(C)(C)C)CO
• InChI: InChI=1S/C9H19NO3/c1-5-7(6-11)10-8(12)13-9(2,3)4/h7,11H,5-6H2,1-4H3,(H,10,12)/t7-/m1/s1
• InChIKey: LQRGWGOFPUXNOV-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2R)-1-hydroxybutan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2R)-1-hydroxybutan-2-yl]carbamate
• Synonyms: N-Boc-(R)-(+)-2-amino-1-butanol; N-Boc-(R)-(+)-2-氨基-1-丁醇

Database IDs

• CAS Number: 150736-71-3
• MDL Number: MFCD04974273
• PubChem SID: 162233955; 24884459
• PubChem CID: 11435422

CALCULATED PROPERTIES

• Acid pKa: 14.498967
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.115634
• LogD (pH = 7.4): 1.1156338
• Log P: 1.115634
• Molar Refractivity: 50.0269 cm^3
• Polarizability: 19.85728 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-45 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2923
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2923 8/PG 3

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C9H19NO3

DETAILS

Sigma Aldrich - 660108

Packaging
1, 5 g in glass bottle