N-(Benzyloxycarbonyl)-1H-pyrazole-1-carboxamidine
Basic information
- CAS
152120-62-2- Standard SMILES
NC(=NC(=O)OCc1ccccc1)n1cccn1- InChIKey
BXUMISWXFKCEIA-UHFFFAOYSA-N- Molecular formula
- C12H12N4O2
- Average molar mass
- 244.25 g/mol
- Monoisotopic mass
- 244.09602564
Names & identifiers
- Preferred name
- N-(Benzyloxycarbonyl)-1H-pyrazole-1-carboxamidine
- IUPAC
- benzyl N-[amino(pyrazol-1-yl)methylidene]carbamate
- English name
- N-Z-1H-pyrazole-1-carboxamidine
- Molecular formula
- C12H12N4O2
- Molecular weight
- 244.25
Names & synonyms
152120-62-2N-(Benzyloxycarbonyl)-1H-pyrazole-1-carboxamidineRefChem:828343621-956-0benzyl N-[amino(pyrazol-1-yl)methylidene]carbamateN-Z-1H-Pyrazole-1-carboxamidineSCHEMBL1728937SCHEMBL1728940SCHEMBL12287978BXUMISWXFKCEIA-UHFFFAOYSA-NSY019085N-(benzyloxycarbonyl)-1H-pyrazol-1-carboxamidine
Show more names
1-(N-Cbz-amidino)pyrazoleN-Cbz-pyrazole-1-carboxaMidineBenzyl (imino(1H-pyrazol-1-yl)1-[N-(Carbobenzoxy)amidino]pyrazoleN-Cbz-1H-pyrazole-1-carboxamidine, 98%N-(Carbobenzoxy)-1H-pyrazole-1-carboxaMidineBenzyl imino(1H-pyrazol-1-yl)methylcarbamateN-(Carbobenzoxy)-1H-pyrazole-1-carboxamidine >N-(Carbobenzoxy)-1H-pyrazole-1-carboxamidine≥ 98%(GC)
N-(benzyloxy-carbonyl)-1H-pyrazole-1-carboxamidine
Database identifiers
- CAS
152120-62-2- PubChem CID
- 5209985
- EC Number
- 621-956-0
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 82.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 313
Physicochemical properties
- Melting point
- 108 · 108-112 °C
- Density
- 1.28 · 1.28
- storage temp.
- 2 · 2-8°C
- form
- powder to crystal
- pka
- 8.94 · 8.94±0.46(Predicted)
- color
- White to Almost white
- InChI
- 1S/C12H12N4O2/c13-11(16-8-4-7-14-16)15-12(17)18-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,15,17)
- InChIKey
- BXUMISWXFKCEIA-UHFFFAOYSA-N
- SMILES
- N=C(NC(=O)OCc1ccccc1)n2cccn2
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- HS Code
- 29331990 · 29331990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
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
- 29331990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- 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
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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