tert-butyl 3-amino-1H,4H,5H,6H,7H-pyrazolo(4,3-c)pyridine-5-carboxylate
Basic information
- CAS
398491-64-0- Standard SMILES
CC(C)(C)OC(=O)N1CCc2[nH]nc(N)c2C1- InChIKey
AHGNLFYXPZBDMS-UHFFFAOYSA-N- Molecular formula
- C11H18N4O2
- Average molar mass
- 238.29 g/mol
- Monoisotopic mass
- 238.14297583
Names & identifiers
- Preferred name
- tert-butyl 3-amino-1H,4H,5H,6H,7H-pyrazolo(4,3-c)pyridine-5-carboxylate
- IUPAC
- tert-butyl 3-amino-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
- English name
- tert-Butyl 3-amino-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxylate
- Molecular formula
- C11H18N4O2
- Molecular weight
- 238.29
Names & synonyms
tert-butyl 3-amino-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylatetert-butyl 3-amino-1H,4H,5H,6H,7H-pyrazolo(4,3-c)pyridine-5-carboxylateRefChem:893178818-665-8398491-64-0tert-Butyl 3-amino-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxylateMFCD12964106tert-butyl 3-amino-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate3-Amino-5-Boc-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine1709843-95-7tert-Butyl 3-amino-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxylateNS-03273
Show more names
DIHYDR0-lH-PYRAZ0L0[4, 3- C]PYRIDINE-5(4H)-rAPRnwi atrtert-butyl 3-amino-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate - [B23489]5H-Pyrazolo[4,3-c]pyridine-5-carboxylic acid, 3-amino-1,4,6,7-tetrahydro-, 1,1-dimethylethyl ester
CS-0048329tert-butyl 3-amino-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate3-Amino-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid tert-butyl estertert-Butyl 3-amino-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxylatetert-Butyl 3-amino-6,7-dihydro-1H-pyrazolo-[4,3-c]pyridine-5(4H)-carboxylateAMY35510BCP30826MFCD22034812
Database identifiers
- CAS
398491-64-0- PubChem CID
- 67201367
- DTXSID
DTXSID70736602- ChEMBL
CHEMBL4916689- EC Number
- 818-665-8
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 84.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 302
Physicochemical properties
- Boiling point
- 451.8 · 451.8±45.0 °C(Predicted)
- Density
- 1.265 · 1.265±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, protect from light
- pka
- 16.09 · 16.09±0.20(Predicted)
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C11H18N4O2/c1-11(2,3)17-10(16)15-5-4-8-7(6-15)9(12)14-13-8/h4-6H2,1-3H3,(H3,12,13,14)
- InChIKey
- AHGNLFYXPZBDMS-UHFFFAOYSA-N
- SMILES
- C1N(C(OC(C)(C)C)=O)CCC2NN=C(N)C1=2
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 280 · P280-P305+P351+P338-P310
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P280-P305+P351+P338-P310
Chemistry & industry
Applications
Uses3-Amino-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid tert-butyl Ester, is a building block used in chemical synthesis such in the preparation of selective bromodomain inhibitors of CRTC protein.
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Related reactions
4 records
Compound notes
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