Basic information
- CAS
1034976-50-5- Standard SMILES
CC(C)(C)OC(=O)N1CCC(n2cc(C(=O)O)cn2)CC1- InChIKey
XUZBQTPCOHAVQD-UHFFFAOYSA-N- Molecular formula
- C14H21N3O4
- Average molar mass
- 295.33 g/mol
- Monoisotopic mass
- 295.15320616
Names & identifiers
- Preferred name
- 1-(1-((tert-butoxy)carbonyl)piperidin-4-yl)-1H-pyrazole-4-carboxylic acid
- IUPAC
- 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid
- English name
- 4-(4-Carboxy-pyrazol-1-yl)-piperidine-1-carboxylic acid tert-butyl ester
- Molecular formula
- C14H21N3O4
- Molecular weight
- 295.33
Names & synonyms
1034976-50-51-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-1h-pyrazole-4-carboxylic acid1-(1-((tert-butoxy)carbonyl)piperidin-4-yl)-1H-pyrazole-4-carboxylic acidRefChem:419502892-685-51-(1-(tert-butoxycarbonyl)piperidin-4-yl)-1H-pyrazole-4-carboxylic acid4-(4-Carboxy-pyrazol-1-yl)-piperidine-1-carboxylic acid tert-butyl ester1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid1-[1-(tert-butoxycarbonyl)piperidin-4-yl]-1H-pyrazole-4-carboxylic acidSCHEMBL590396TQP0075XUZBQTPCOHAVQD-UHFFFAOYSA-N
Show more names
1-Piperidinecarboxylic acid, 4-(4-carboxy-1H-pyrazol-1-yl)-, 1-(1,1-dimethylethyl) ester
JRB97650AB90106AT12900BP-11801DA-31668CS-0216185EN300-359441A1-06296
Database identifiers
- CAS
1034976-50-5- PubChem CID
- 53485897
- EC Number
- 892-685-5
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 84.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 400
Physicochemical properties
- Boiling point
- 470.7 · 470.7±35.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- storage temp.
- 0 · Store at 0-8 °C
- pka
- 3.83 · 3.83±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
Chemistry & industry
Suppliers17 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
北京炎礼生物科技有限公司18600731423 · [email protected]
南通菡芳生物科技有限公司[email protected] 18017580634 · [email protected]
北京亿思研科技开发中心010-56645598 13366904824 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
Young Lively PharminBlock Co.,Ltd18600731423 · [email protected]
海济医药科技（苏州）有限公司18012778619 · [email protected]
天津林宸科技有限公司15122256084 15122256084 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
武汉开诺医药科技有限公司18040571231/1402788087
上海创焰化学科技有限公司021-11111111 11111111111 · [email protected]
天津福瑞凯科技有限公司15602163079 · [email protected]
上海药禾平生物医药科技有限公司57540919 13120888836 · [email protected]
北京索美科医药科技有限公司13464564313 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 18651614124 · [email protected]
都创（上海）医药科技股份有限公司021-58099077-8041 18601625411 · [email protected]
江苏药泽医药科技有限公司18550739526 · [email protected]
Related reactions
16 records
Compound notes
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