Basic information
- CAS
1135125-14-2- Standard SMILES
CC(C)(C)OC(=O)N1CCc2[nH]c(C(=O)O)cc2C1- InChIKey
XLSHSCVDYZJSBV-UHFFFAOYSA-N- Molecular formula
- C13H18N2O4
- Average molar mass
- 266.29 g/mol
Names & identifiers
- Preferred name
- 5-(tert-butoxycarbonyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
- IUPAC
- 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid
- English name
- 5H-Pyrrolo[3,2-c]pyridine-2,5-dicarboxylic acid, 1,4,6,7-tetrahydro-, 5-(1,1-dimethylethyl) ester
- Molecular formula
- C13H18N2O4
- Molecular weight
- 266.29
Names & synonyms
1135125-14-25-(tert-butoxycarbonyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid5-tert-butoxycarbonyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid5-[(tert-butoxy)carbonyl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridine-2-carboxylic acid5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acidSCHEMBL978367XLSHSCVDYZJSBV-UHFFFAOYSA-NAKOS015954935SB741575-[(tert-butoxy)carbonyl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridine-2-carboxylicacidEN300-74600605H-Pyrrolo[3,2-c]pyridine-2,5-dicarboxylic acid, 1,4,6,7-tetrahydro-, 5-(1,1-dimethylethyl) ester
Database identifiers
- CAS
1135125-14-2- PubChem CID
- 66523307
- EC Number
- 141-768-8
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 82.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 377
Physicochemical properties
- Boiling point
- 483.2 · 483.2±45.0 °C(Predicted)
- Density
- 1.296 · 1.296±0.06 g/cm3(Predicted)
- pka
- 4.77 · 4.77±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers3 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
南京合巨药业有限公司025-57027686 17372956142 · [email protected]
Related reactions
3 records
Compound notes
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