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CAS 1245772-78-4 [1-(Difluoromethyl)pyrazol-3-yl]methanol molecular structure lightbox
CAS RN: 1245772-78-4

[1-(Difluoromethyl)pyrazol-3-yl]methanol

  • Product code: SSC-028517
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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 1245772-78-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Shanghai Inquiry
0.25g >95% 1 In Stock Shanghai Inquiry
1g >95% 1 In Stock Hong Kong Inquiry
5g >95% 1 In Stock Beijing Inquiry

1245772-78-4 / [1-(difluoromethyl)pyrazol-3-yl]methanol

Standard CAS: 1245772-78-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1245772-78-4
Multi CAS
No
Molecular Formula
C5H6F2N2O
Molecular Weight
148.110000
Exact Mass
148.044819
SMILES
C1=CN(N=C1CO)C(F)F
InChI
InChI=1S/C5H6F2N2O/c6-5(7)9-2-1-4(3-10)8-9/h1-2,5,10H,3H2
InChIKey
QHNSEQWCTMDSMV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
29.4
TPSA
38.05

LogP / Solubility

WLOGP
0.77
MLOGP
0.67
XLogP3
0.2
Consensus LogP
0.55
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.33
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.5
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)
-3.08

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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