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CAS 1071455-14-5 3-Methyl-1H-pyrazol-4-ylboronic acid molecular structure lightbox
CAS RN: 1071455-14-5

3-Methyl-1H-pyrazol-4-ylboronic acid

  • Product code: SSC-008591
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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: >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 1071455-14-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Shenzhen Inquiry

1071455-14-5 / (5-methyl-1H-pyrazol-4-yl)boronic acid

(1-methyl-1H-pyrazol-5-yl)boronic acid | DTXSID90457847 | RefChem:204613

Standard CAS: 1071455-14-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1071455-14-5
Multi CAS
Yes
Molecular Formula
C4H7BN2O2
Molecular Weight
125.920000
Exact Mass
126.060058
SMILES
B(C1=C(NN=C1)C)(O)O
InChI
InChI=1S/C4H7BN2O2/c1-3-4(5(8)9)2-6-7-3/h2,8-9H,1H3,(H,6,7)
InChIKey
ZYXMOCKFGABUGK-UHFFFAOYSA-N
Synonyms
(1-methyl-1H-pyrazol-5-yl)boronic acid DTXSID90457847 RefChem:204613 DTXCID80408666 690-697-3

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
33.15
TPSA
69.14

LogP / Solubility

WLOGP
-1.6
MLOGP
-1.42
XLogP3
-1.6
Consensus LogP
-1.54
Log S (ESOL)
0.04
Class (ESOL)
Highly soluble
Log S (Ali)
0.56
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.73
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)
-4.63

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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