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CAS 1204333-57-2 1,5-dimethyl-1H-pyrazol-4-ylboronic acid molecular structure lightbox
CAS RN: 1204333-57-2

1,5-dimethyl-1H-pyrazol-4-ylboronic acid

  • Product code: SSC-021426
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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: ≥95%
  • Inventory rows with stock: 4
  • 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 1204333-57-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Beijing Inquiry
0.25g ≥95% 1 In Stock Hong Kong Inquiry
1g ≥95% 1 In Stock Shanghai Inquiry
5g ≥95% 1 In Stock Beijing Inquiry

1204333-57-2 / (1,5-dimethylpyrazol-4-yl)boronic acid

1,5-Dimethylpyrazole-4-boronic acid | RefChem:417279 | 802-052-7

Standard CAS: 1204333-57-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1204333-57-2
Multi CAS
Yes
Molecular Formula
C5H9BN2O2
Molecular Weight
139.950000
Exact Mass
140.075708
SMILES
B(C1=C(N(N=C1)C)C)(O)O
InChI
InChI=1S/C5H9BN2O2/c1-4-5(6(9)10)3-7-8(4)2/h3,9-10H,1-2H3
InChIKey
NAYVNBPKYJFKQA-UHFFFAOYSA-N
Synonyms
1,5-Dimethylpyrazole-4-boronic acid RefChem:417279 802-052-7 (1,5-Dimethyl-1H-pyrazol-4-yl)boronic acid (1,5-dimethylpyrazol-4-yl)boronic acid

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
37.77
TPSA
58.28

LogP / Solubility

WLOGP
-1.59
MLOGP
-1.41
XLogP3
-1.59
Consensus LogP
-1.53
Log S (ESOL)
-0.01
Class (ESOL)
Very soluble
Log S (Ali)
0.44
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.63
Class (SILICOS-IT)
Highly 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)
-4.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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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