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CAS 1003011-02-6 tert-butyl 5-amino-1H-pyrazole-1-carboxylate molecular structure lightbox
CAS RN: 1003011-02-6

tert-butyl 5-amino-1H-pyrazole-1-carboxylate

  • Product code: SSC-000779
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥98%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1003011-02-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥98% 1 In Stock Shenzhen Inquiry
0.25g ≥98% 1 In Stock Beijing Inquiry
1g ≥98% 1 In Stock Shanghai Inquiry
5g ≥98% 0 Out of Stock Beijing Inquiry

1003011-02-6 / tert-butyl 5-aminopyrazole-1-carboxylate

tert-butyl 5-amino-1H-pyrazole-1-carboxylate | RefChem:894186 | 820-874-4

Standard CAS: 1003011-02-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1003011-02-6
Multi CAS
No
Molecular Formula
C8H13N3O2
Molecular Weight
183.210000
Exact Mass
183.100777
SMILES
CC(C)(C)OC(=O)N1C(=CC=N1)N
InChI
InChI=1S/C8H13N3O2/c1-8(2,3)13-7(12)11-6(9)4-5-10-11/h4-5H,9H2,1-3H3
InChIKey
QYQBAJXCDXDNJU-UHFFFAOYSA-N
Synonyms
tert-butyl 5-amino-1H-pyrazole-1-carboxylate RefChem:894186 820-874-4 1H-Pyrazole-1-carboxylic acid, 5-amino-, 1,1-dimethylethyl ester tert-butyl 5-aminopyrazole-1-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
48.27
TPSA
70.14

LogP / Solubility

WLOGP
1.25
MLOGP
1.1
XLogP3
1.7
Consensus LogP
1.35
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
Class (SILICOS-IT)
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)
-2.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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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