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CAS 1946813-52-0 tert-butyl 3-(4-amino-1H-pyrazol-1-yl)propanoate molecular structure lightbox
CAS RN: 1946813-52-0

tert-butyl 3-(4-amino-1H-pyrazol-1-yl)propanoate

  • Product code: SSC-091826
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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: 1g
  • Available purity: ≥95%
  • 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 1946813-52-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1946813-52-0 / tert-butyl 3-(4-aminopyrazol-1-yl)propanoate

Standard CAS: 1946813-52-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1946813-52-0
Multi CAS
No
Molecular Formula
C10H17N3O2
Molecular Weight
211.260000
Exact Mass
211.132077
SMILES
CC(C)(C)OC(=O)CCN1C=C(C=N1)N
InChI
InChI=1S/C10H17N3O2/c1-10(2,3)15-9(14)4-5-13-7-8(11)6-12-13/h6-7H,4-5,11H2,1-3H3
InChIKey
UGUOPGYXDOYPNK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
57.1
TPSA
70.14

LogP / Solubility

WLOGP
1.2
MLOGP
1.05
XLogP3
0.3
Consensus LogP
0.85
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-3.16

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
H303 (100%): May be 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, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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