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CAS 125051-32-3 BIS(2,6-DIFLUORO-3-(1-HYDROPYRROL-1-YL)PHENYL)TITANOCENE molecular structure lightbox
CAS RN: 125051-32-3

BIS(2,6-DIFLUORO-3-(1-HYDROPYRROL-1-YL)PHENYL)TITANOCENE

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250406 100g In stock Shanghai, Tianjin, Chengdu Inquiry
Batchno.20250720 1g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250113 25g In stock Shanghai Inquiry
Batchno.20250203 5g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: SSC-029525
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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: 25g
  • 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 125051-32-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shenzhen Inquiry

125051-32-3 / bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);titanium(4+)

Standard CAS: 125051-32-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
125051-32-3
Multi CAS
No
Molecular Formula
C30H22F4N2Ti
Molecular Weight
534.400000
Exact Mass
534.119852
SMILES
[CH-]1C=CC=C1.[CH-]1C=CC=C1.C1=CN(C=C1)C2=C([C-]=C(C=C2)F)F.C1=CN(C=C1)C2=C([C-]=C(C=C2)F)F.[Ti+4]
InChI
InChI=1S/2C10H6F2N.2C5H5.Ti/c2*11-8-3-4-10(9(12)7-8)13-5-1-2-6-13;2*1-2-4-5-3-1;/h2*1-6H;2*1-5H;/q4*-1;+4
InChIKey
SGDRCQUOEUBVMV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
32
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
133.11
TPSA
9.86

LogP / Solubility

WLOGP
7.92
MLOGP
7.01
XLogP3
7.92
Consensus LogP
7.62
Log S (ESOL)
-8.65
Class (ESOL)
Insoluble
Log S (Ali)
-9.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.95
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.36

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

Pictogram(s)
Flammable Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H228: Flammable solid [Danger Flammable solids] H361f ***: Suspected of damaging fertility [Warning Reproductive toxicity] H373 **: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] H228 (100%): Flammable solid [Danger Flammable solids]
Precautionary Statement Codes
P203, P210, P240, P241, P260, P273, P280, P318, P319, P370+P378, P391, P405, and P501

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