tert-butyl N-[(hydrazinecarbonyl)methyl]carbamate

• ChemBase ID: 54170
• Molecular Formular: C7H15N3O3
• Molecular Mass: 189.2123
• Monoisotopic Mass: 189.11134136
• SMILES: C(OC(=O)NCC(=O)NN)(C)(C)C
• Canonical SMILES: NNC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C7H15N3O3/c1-7(2,3)13-6(12)9-4-5(11)10-8/h4,8H2,1-3H3,(H,9,12)(H,10,11)
• InChIKey: MQBASTZLTYLEON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(hydrazinecarbonyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(hydrazinecarbonyl)methyl]carbamate
• Synonyms: Hydrazinocarbonylmethyl-carbamic acid tert-butyl ester; Structure possibly contains amino acid derivative which is not supported in current version!; tert-butyl N-[(hydrazinecarbonyl)methyl]carbamate; tert-butyl (2-hydrazino-2-oxoethyl)carbamate; N-tert-butoxycarbonylglycylhydrazide; tert-Butyl 2-hydrazinyl-2-oxoethylcarbamate

Database IDs

• CAS Number: 6926/9/6; 6926-09-6
• MDL Number: MFCD01570558
• PubChem SID: 162058933
• PubChem CID: 2735639

CALCULATED PROPERTIES

• Acid pKa: 12.578182
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.75974554
• LogD (pH = 7.4): -0.75881106
• Log P: -0.75879645
• Molar Refractivity: 47.1827 cm^3
• Polarizability: 18.259218 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-115°C; 79 - 81°C
• Partition Coefficient: -0.604
• Hydrophobicity(logP): -0.395

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95%+; 95+%; 98%