tert-butyl 2-(hydroxymethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate

• ChemBase ID: 39874
• Molecular Formular: C13H21N3O3
• Molecular Mass: 267.32414
• Monoisotopic Mass: 267.15829155
• SMILES: c12n(nc(c1)CO)CCCN(C(=O)OC(C)(C)C)C2
• Canonical SMILES: OCc1nn2c(c1)CN(CCC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H21N3O3/c1-13(2,3)19-12(18)15-5-4-6-16-11(8-15)7-10(9-17)14-16/h7,17H,4-6,8-9H2,1-3H3
• InChIKey: AXNMURBYQCJANJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(hydroxymethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• IUPAC Traditional name: tert-butyl 2-(hydroxymethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• Synonyms: tert-Butyl 2-(hydroxymethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate

Database IDs

• CAS Number: 1135282-77-7
• MDL Number: MFCD12025827
• PubChem SID: 161003181
• PubChem CID: 40147974

CALCULATED PROPERTIES

• Acid pKa: 14.034337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36518756
• LogD (pH = 7.4): 0.36520547
• Log P: 0.3652058
• Molar Refractivity: 82.2721 cm^3
• Polarizability: 27.38261 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57 °C; 55-57°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%