tert-butyl N-[1-(aminomethyl)cyclopentyl]carbamate

• ChemBase ID: 141669
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: CC(C)(C)OC(=O)NC1(CCCC1)CN
• Canonical SMILES: NCC1(CCCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-10(2,3)15-9(14)13-11(8-12)6-4-5-7-11/h4-8,12H2,1-3H3,(H,13,14)
• InChIKey: XEJPADMAPZAZEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(aminomethyl)cyclopentyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(aminomethyl)cyclopentyl]carbamate
• Synonyms: (1-Aminomethyl-cyclopentyl)-carbamic acid tert-butyl ester; 1-(Boc-amino)-1-aminomethyl cyclopentane; (1-氨甲基-环戊基)-氨基甲酸叔丁酯; 1-(Boc-氨基)-1-氨甲基环戊烷

Database IDs

• CAS Number: 889949-09-1
• MDL Number: MFCD06660470
• PubChem SID: 162235903
• PubChem CID: 16740809

CALCULATED PROPERTIES

• Acid pKa: 14.705159
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.60379
• LogD (pH = 7.4): -0.4522389
• Log P: 1.3481253
• Molar Refractivity: 59.0444 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-78 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H22N2O2

DETAILS

Sigma Aldrich - 701688

Packaging
1 g in glass bottle
250 mg in glass bottle