tert-butyl N-[(1S)-1-cyclohexyl-2-hydroxyethyl]carbamate

• ChemBase ID: 141935
• Molecular Formular: C13H25NO3
• Molecular Mass: 243.3425
• Monoisotopic Mass: 243.18344367
• SMILES: CC(C)(C)OC(=O)N[C@H](CO)C1CCCCC1
• Canonical SMILES: OC[C@H](C1CCCCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H25NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h10-11,15H,4-9H2,1-3H3,(H,14,16)/t11-/m1/s1
• InChIKey: YNBRORWNNGUYQA-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S)-1-cyclohexyl-2-hydroxyethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S)-1-cyclohexyl-2-hydroxyethyl]carbamate
• Synonyms: (S)-2-(tert-Butoxycarbonylamino)-2-cyclohexylethanol; N-Boc-L-cyclohexylglycinol; N-Boc-L-环己基甘氨酸; N-Boc-L-环己基甘氨醇

Database IDs

• CAS Number: 107202-39-1
• MDL Number: MFCD04112591
• PubChem SID: 162236167; 24882863
• PubChem CID: 16217740

CALCULATED PROPERTIES

• Acid pKa: 14.483662
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.350587
• LogD (pH = 7.4): 2.350587
• Log P: 2.350587
• Molar Refractivity: 66.4993 cm^3
• Polarizability: 26.476643 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-87 °C(lit.); 83-87°C
• Optical Rotation: [α]20/D -13°, c = 1% in chloroform; -12 (c=2 in CHCl3)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H25NO3

DETAILS

Sigma Aldrich - 637548

Packaging
1, 5 g in glass bottle