tert-butyl N-({[(tert-butoxy)carbonyl]amino}methanimidoyl)carbamate

• ChemBase ID: 146799
• Molecular Formular: C11H21N3O4
• Molecular Mass: 259.30214
• Monoisotopic Mass: 259.15320617
• SMILES: CC(C)(C)OC(=O)NC(=N)NC(=O)OC(C)(C)C
• Canonical SMILES: N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21N3O4/c1-10(2,3)17-8(15)13-7(12)14-9(16)18-11(4,5)6/h1-6H3,(H3,12,13,14,15,16)
• InChIKey: VPWFNCFRPQFWGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-({[(tert-butoxy)carbonyl]amino}methanimidoyl)carbamate
• IUPAC Traditional name: tert-butyl N-{[(tert-butoxycarbonyl)amino]methanimidoyl}carbamate
• Synonyms: 1,3-Bis(tert-butoxycarbonyl)guanidine; 1,3-二(叔丁氧基羰基)胍

Database IDs

• CAS Number: 154476-57-0
• MDL Number: MFCD01863604
• PubChem SID: 24873089; 162240991
• PubChem CID: 9648359

CALCULATED PROPERTIES

• Acid pKa: 9.646663
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9719455
• LogD (pH = 7.4): 1.9703648
• Log P: 1.9725459
• Molar Refractivity: 75.6048 cm^3
• Polarizability: 25.618376 Å^3
• Polar Surface Area: 100.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-144 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: HN=C[NHCO2C(CH3)3]2

DETAILS

Sigma Aldrich - 496871

Packaging
5 g in glass bottle