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

• ChemBase ID: 141209
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1N
• 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-/m1/s1
• InChIKey: AKVIZYGPJIWKOS-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1R,2R)-2-aminocyclohexyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1R,2R)-2-aminocyclohexyl]carbamate
• Synonyms: tert-Butyl (trans-2-aminocyclohexyl)carbamate; trans-tert-butyl 2-aminocyclohexylcarbamate; (1R)-trans-N-Boc-1,2-diaminocyclohexane; (1R,2R)-trans-N-Boc-1,2-cyclohexanediamine; (1R)-反式-N-Boc-1,2-二氨基环己烷; (1R,2R)-反式-N-Boc-1,2-环己二胺

Database IDs

• CAS Number: 146504-07-6; 137731-41-0
• MDL Number: MFCD06795909; MFCD08726023
• Beilstein Number: 7023564
• PubChem SID: 162235444
• PubChem CID: 1514390

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

Physical Property

• Melting Point: 76 - 78°C
• Optical Rotation: [α]/D -26±2°, c = 1 in chloroform
• Hydrophobicity(logP): 1.989

Safety Information

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

DETAILS

Sigma Aldrich - 670650

Packaging
1 g in glass bottle
250 mg in glass bottle