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

• ChemBase ID: 77796
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: N([C@H]1CCCC[C@@H]1N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1CCCC[C@@H]1N
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12/h8-9H,4-7,12H2,1-3H3,(H,13,14)/t8-,9-/m0/s1
• InChIKey: AKVIZYGPJIWKOS-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S,2S)-2-aminocyclohexyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S,2S)-2-aminocyclohexyl]carbamate
• Synonyms: tert-Butyl [(1S,2R)-2-aminocyclohex-1-yl]carbamate; (1S,2R)-1,2-Diaminocyclohexane, N1-BOC protected; (1S,2R)-Cyclohexane-1,2-diamine, N1-BOC protected; tert-Butyl ((1S,2S)-2-aminocyclohexyl)carbamate; (1S)-trans-N-Boc-1,2-diaminocyclohexane; (1S,2S)-trans-N-Boc-1,2-cyclohexanediamine; (1S)-反式-N-Boc-1,2-二氨基环己烷; (1S,2S)-反式-N-Boc-1,2-环己二胺

Database IDs

• CAS Number: 365996-30-1; 180683-64-1
• MDL Number: MFCD08460986; MFCD09952105
• Beilstein Number: 7745537
• PubChem SID: 162042661
• PubChem CID: 1514391

CALCULATED PROPERTIES

• Acid pKa: 14.93918
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5006162
• LogD (pH = 7.4): -0.5369859
• Log P: 1.4841237
• Molar Refractivity: 58.825 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Corrosive (C)
• UN Number: 3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: 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 3259 8/PG 3

Product Information

• Purity: ≥96.5%; 95+%; 97%
• Optical Purity: ee: ≥99.0%
• Empirical Formula (Hill Notation): C11H22N2O2

DETAILS

Sigma Aldrich - 670766

Packaging
1 g in glass bottle
250 mg in glass bottle