tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate

• ChemBase ID: 140301
• Molecular Formular: C11H21NO3
• Molecular Mass: 215.28934
• Monoisotopic Mass: 215.15214354
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C11H21NO3/c1-11(2,3)15-10(14)12-8-6-4-5-7-9(8)13/h8-9,13H,4-7H2,1-3H3,(H,12,14)/t8-,9-/m0/s1
• InChIKey: XVROWZPERFUOCE-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
• Synonyms: (1S,2S)-trans-N-Boc-2-aminocyclohexanol; tert-Butyl ((1S,2S)-2-hydroxycyclohexyl)carbamate

Database IDs

• CAS Number: 145166-06-9
• MDL Number: MFCD11042330
• Beilstein Number: 5810950
• PubChem SID: 162234545
• PubChem CID: 10013520

CALCULATED PROPERTIES

• Acid pKa: 14.242245
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5910054
• LogD (pH = 7.4): 1.5910054
• Log P: 1.5910054
• Molar Refractivity: 57.1675 cm^3
• Polarizability: 22.806097 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50
• Safety Statements: 61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%
• Optical Purity: enantiomeric excess: ≥96.0% (GC)
• Empirical Formula (Hill Notation): C11H21NO3

DETAILS

Sigma Aldrich - 670987

Packaging
1 g in glass bottle
250 mg in glass bottle