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CAS 112779-14-3 ETHYL 5-AMINO-1-TERT-BUTYLPYRAZOLE-4-CARBOXYLATE molecular structure lightbox
CAS RN: 112779-14-3

ETHYL 5-AMINO-1-TERT-BUTYLPYRAZOLE-4-CARBOXYLATE

Product Availability

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9 package records8 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250821 1g In stock Inquiry
Batchno.20260407 25g In stock Inquiry
Batchno.20260131 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250807 1g Out of stock 5-7 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251020 100g In stock Shanghai Inquiry
Batchno.20251206 10g In stock Shanghai Inquiry
Batchno.20250517 1g In stock Shanghai Inquiry
Batchno.20250503 25g In stock Shanghai Inquiry
Batchno.20260222 5g In stock Shanghai Inquiry
  • Product code: SSC-013084
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 112779-14-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

112779-14-3 / ethyl 5-amino-1-tert-butylpyrazole-4-carboxylate

Ethyl 5-amino-1-(tert-butyl)-1H-pyrazole-4-carboxylate | RefChem:595644 | 877-801-4

Standard CAS: 112779-14-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
112779-14-3
Multi CAS
No
Molecular Formula
C10H17N3O2
Molecular Weight
211.260000
Exact Mass
211.132077
SMILES
CCOC(=O)C1=C(N(N=C1)C(C)(C)C)N
InChI
InChI=1S/C10H17N3O2/c1-5-15-9(14)7-6-12-13(8(7)11)10(2,3)4/h6H,5,11H2,1-4H3
InChIKey
DJFSJKPXNYYPFK-UHFFFAOYSA-N
Synonyms
Ethyl 5-amino-1-(tert-butyl)-1H-pyrazole-4-carboxylate RefChem:595644 877-801-4 ETHYL 5-AMINO-1-TERT-BUTYLPYRAZOLE-4-CARBOXYLATE ethyl 5-amino-1-tert-butyl-1H-pyrazole-4-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
57.59
TPSA
70.14

LogP / Solubility

WLOGP
1.4
MLOGP
1.23
XLogP3
1.5
Consensus LogP
1.38
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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]
Precautionary Statement Codes
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

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