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CAS 1251-85-0 4,4′-Diantipyrylmethane Monohydrate [for Ti Analysis] molecular structure lightbox
CAS RN: 1251-85-0

4,4′-Diantipyrylmethane Monohydrate [for Ti Analysis]

  • Product code: SSC-029656
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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: 100g
  • 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 1251-85-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥97% 0 Out of Stock Hong Kong Inquiry

1251-85-0 / 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

Standard CAS: 1251-85-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1251-85-0
Multi CAS
No
Molecular Formula
C23H24N4O2
Molecular Weight
388.500000
Exact Mass
388.189926
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)CC3=C(N(N(C3=O)C4=CC=CC=C4)C)C
InChI
InChI=1S/C23H24N4O2/c1-16-20(22(28)26(24(16)3)18-11-7-5-8-12-18)15-21-17(2)25(4)27(23(21)29)19-13-9-6-10-14-19/h5-14H,15H2,1-4H3
InChIKey
QATHNKNPUVVKHK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
22
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
114.3
TPSA
53.86

LogP / Solubility

WLOGP
2.87
MLOGP
2.55
XLogP3
4
Consensus LogP
3.14
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] 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, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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