tert-butyl N-[(2S)-oxiran-2-ylmethyl]carbamate

• ChemBase ID: 141285
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: CC(C)(C)OC(=O)NC[C@H]1CO1
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H]1OC1
• InChI: InChI=1S/C8H15NO3/c1-8(2,3)12-7(10)9-4-6-5-11-6/h6H,4-5H2,1-3H3,(H,9,10)/t6-/m0/s1
• InChIKey: ZBBGKXNNTNBRBH-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-oxiran-2-ylmethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-oxiran-2-ylmethyl]carbamate
• Synonyms: tert-Butyl (2S)-N-(2-oxiranylmethyl)carbamate; (S)-N-Boc-2,3-epoxypropylamine; -(2S)-N-(2-环氧乙烷甲基)氨基甲酸叔丁酯; (S)-N-Boc-2,3-氨基环氧丙烷

Database IDs

• CAS Number: 161513-47-9
• MDL Number: MFCD06200796
• PubChem SID: 162235519
• PubChem CID: 10080852

CALCULATED PROPERTIES

• Acid pKa: 14.5376
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7079051
• LogD (pH = 7.4): 0.7079051
• Log P: 0.7079051
• Molar Refractivity: 43.5365 cm^3
• Polarizability: 17.38404 Å^3
• Polar Surface Area: 50.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96.5% (GCF); 97%
• Optical Purity: ee: ≥99.0% (GC)
• Empirical Formula (Hill Notation): C8H15NO3

DETAILS

Sigma Aldrich - 672033

Packaging
1 g in glass bottle
250 mg in glass bottle