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CAS 1188405-87-9 1-Boc-1H-pyrazole-4-boronic acid molecular structure lightbox
CAS RN: 1188405-87-9

1-Boc-1H-pyrazole-4-boronic acid

  • Product code: SSC-019073
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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: 0.25g, 1g, 5g, 10g, 25g, 100g
  • Available purity: >95%
  • Inventory rows with stock: 5
  • 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 1188405-87-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >95% 5 In Stock Shanghai Inquiry
1g >95% 5 In Stock Shenzhen Inquiry
5g >95% 5 In Stock Shanghai Inquiry
10g >95% 5 In Stock Hong Kong Inquiry
25g >95% 1 In Stock Shanghai Inquiry
100g >95% 0 Out of Stock Shenzhen Inquiry

1188405-87-9 / [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid

1-tert-Butoxycarbonyl-1H-pyrazole-4-boronic acid | RefChem:436571 | 881-406-2

Standard CAS: 1188405-87-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1188405-87-9
Multi CAS
No
Molecular Formula
C8H13BN2O4
Molecular Weight
212.010000
Exact Mass
212.096837
SMILES
B(C1=CN(N=C1)C(=O)OC(C)(C)C)(O)O
InChI
InChI=1S/C8H13BN2O4/c1-8(2,3)15-7(12)11-5-6(4-10-11)9(13)14/h4-5,13-14H,1-3H3
InChIKey
IUEPVMMFUSDDBJ-UHFFFAOYSA-N
Synonyms
1-tert-Butoxycarbonyl-1H-pyrazole-4-boronic acid RefChem:436571 881-406-2 (1-(tert-Butoxycarbonyl)-1H-pyrazol-4-yl)boronic acid 1-BOC-1H-PYRAZOLE-4-BORONIC ACID

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
2
Molar refractivity
53.68
TPSA
84.58

LogP / Solubility

WLOGP
-0.65
MLOGP
-0.57
XLogP3
-0.65
Consensus LogP
-0.62
Log S (ESOL)
-0.92
Class (ESOL)
Very soluble
Log S (Ali)
-0.83
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.62
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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