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

• ChemBase ID: 140378
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1N
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1CCC[C@@H]1N
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-8-6-4-5-7(8)11/h7-8H,4-6,11H2,1-3H3,(H,12,13)/t7-,8-/m0/s1
• InChIKey: PAXDIBGWURAVIH-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S,2S)-2-aminocyclopentyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S,2S)-2-aminocyclopentyl]carbamate
• Synonyms: (1S)-trans-N-Boc-1,2-diaminocyclopentane; (1S,2S)-trans-N-Boc-1,2-cyclopentanediamine; tert-Butyl ((1S,2S)-2-aminocyclopentyl)carbamate; (1S)-反式-N-Boc-1,2-二氨基环戊烷; (1S,2S)-反式-N-Boc-1,2-环戊烷二胺

Database IDs

• CAS Number: 586961-34-4
• MDL Number: MFCD11040590
• Beilstein Number: 9484552
• PubChem SID: 162234622
• PubChem CID: 17040218

CALCULATED PROPERTIES

• Acid pKa: 14.891059
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9451817
• LogD (pH = 7.4): -0.9815281
• Log P: 1.039555
• Molar Refractivity: 54.224 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D +14±4°, c = 1 in 1 M HCl

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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.5% (TLC); 95+%; 97%
• Optical Purity: enantiomeric ratio: ≥95:5%
• Empirical Formula (Hill Notation): C10H20N2O2

DETAILS

Sigma Aldrich - 670537

Packaging
1 g in glass bottle
250 mg in glass bottle