N-(tert-Butoxycarbonyl)-1H-pyrazole-1-carboxamidine
Basic information
- CAS
152120-61-1- Standard SMILES
CC(C)(C)OC(=O)/N=C(\N)n1cccn1- InChIKey
IGSFMHYSWZUENI-UHFFFAOYSA-N- Molecular formula
- C9H14N4O2
- Average molar mass
- 210.23 g/mol
- Monoisotopic mass
- 210.1116757
Names & identifiers
- Preferred name
- N-(tert-Butoxycarbonyl)-1H-pyrazole-1-carboxamidine
- IUPAC
- tert-butyl (NE)-N-[amino(pyrazol-1-yl)methylidene]carbamate
- English name
- N-(tert-Butoxycarbonyl)-1 H-pyrazole-1-carboxamidine
- Molecular formula
- C9H14N4O2
- Molecular weight
- 210.23
Names & synonyms
N-(tert-Butoxycarbonyl)-1H-pyrazole-1-carboxamidineRefChem:828675623-898-1152120-61-1N-Boc-1H-pyrazole-1-carboxamidinetert-butyl (NE)-N-[amino(pyrazol-1-yl)methylidene]carbamatetert-butyl [(1E)-amino(1H-pyrazol-1-yl)methylene]carbamateChemDiv3_001099N-tert-Butoxycarbonyl-1-amidinopyrazoleHMS1476B21AKOS001622941AKOS015920442
Show more names
N-Boc-pyrazoL1-(N-Boc-carbe-1-carboxamidineN-Boc-1-guanylpyrazole1-(N-Boc-amidino)pyrazoleN-Boc-pyrazole-1-carboxaMidineH-pyrazole-1-carboxamidine HClBoc-1H-pyrazole-1-carboxamidineN-Boc-1H-pyrazole-1-carboximidamide
CS-W020385GS-6734IDI1_020065NCGC00172991-01ST51006913(tert-butoxy)-N-(iminopyrazolylmethyl)carboxamideSR-01000080664SR-01000080664-1
Database identifiers
- CAS
152120-61-1- PubChem CID
- 9605068
- EC Number
- 623-898-1
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 82.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 270
Physicochemical properties
- Melting point
- 97 · 97-101 °C (lit.)
- Density
- 1.21 · 1.21
- storage temp.
- 2 · 2-8°C
- form
- powder to crystal
- pka
- 9.15 · 9.15±0.46(Predicted)
- color
- White to Almost white
- BRN
- 6141956 · 6141956
- Major Application
- peptide synthesis
- InChI
- 1S/C9H14N4O2/c1-9(2,3)15-8(14)12-7(10)13-6-4-5-11-13/h4-6H,1-3H3,(H2,10,12,14)
- InChIKey
- IGSFMHYSWZUENI-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)NC(=N)n1cccn1
- CAS DataBase Reference
- 152120 · 152120-61-1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
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)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29332900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-60-37
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Usespeptide synthesis
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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