Basic information
- CAS
1251006-38-8- Standard SMILES
CC(C)(C)OC(=O)N1CCCn2ncc(CN)c2C1- InChIKey
WBNYEQIQRYLATH-UHFFFAOYSA-N- Molecular formula
- C13H22N4O2
- Average molar mass
- 266.34 g/mol
- Monoisotopic mass
- 266.17427596
Names & identifiers
- Preferred name
- tert-butyl 3-(aminomethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
- IUPAC
- tert-butyl 3-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
- English name
- 4H-Pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylic acid, 3-(aminomethyl)-7,8-dihydro-, 1,1-dimethylethyl ester
- Molecular formula
- C13H22N4O2
- Molecular weight
- 266.34
Names & synonyms
1251006-38-8tert-butyl 3-(aminomethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate4H-Pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylic acid, 3-(aminomethyl)-7,8-dihydro-, 1,1-dimethylethyl esterDTXSID401108964
Database identifiers
- CAS
1251006-38-8- PubChem CID
- 165367461
- DTXSID
DTXSID401108964
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 73.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 329
Physicochemical properties
- Boiling point
- 420.6 · 420.6±40.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- pka
- 9.14 · 9.14±0.29(Predicted)
Chemistry & industry
Suppliers3 total
Shanxi Tihondan Pharmaceutical Technology Co., Ltd+8618235132063 · [email protected]
苏州键合化学试剂有限公司0512-69561983 13914027025 · [email protected]
苏州美诺医药科技有限公司0512-69561983 13914027025 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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