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CAS 1210945-69-9 EG00229 molecular structure lightbox
CAS RN: 1210945-69-9

EG00229

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250926 5mg In stock Shanghai Inquiry
  • Product code: SSC-022466
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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: 0.1g
  • Available purity: ≥95%
  • 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 1210945-69-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry

1210945-69-9 / (2S)-2-[[3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid

EG00229 | EG 00229 trifluoroacetate | (2S)-2-[[3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid

Standard CAS: 1210945-69-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1210945-69-9
Multi CAS
Yes
Molecular Formula
C19H20F3N7O7S3
Molecular Weight
611.600000
Exact Mass
611.053844
SMILES
C1=CC2=NSN=C2C(=C1)S(=O)(=O)NC3=C(SC=C3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C17H19N7O5S3.C2HF3O2/c18-17(19)20-7-2-4-11(16(26)27)21-15(25)14-10(6-8-30-14)24-32(28,29)12-5-1-3-9-13(12)23-31-22-9;3-2(4,5)1(6)7/h1,3,5-6,8,11,24H,2,4,7H2,(H,21,25)(H,26,27)(H4,18,19,20);(H,6,7)/t11-;/m0./s1
InChIKey
ZYQBITUOSRZDTG-MERQFXBCSA-N
Synonyms
EG00229 EG 00229 trifluoroacetate (2S)-2-[[3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid EG00229 Trifluoroacetate (S)-2-(3-(Benzo[c][1,2,5]thiadiazole-4-sulfonamido)thiophene-2-carboxamido)-5-guanidinopentanoic acid 2,2,2-trifluoroacetate

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
14
Fraction Csp3
0.26
Rotatable bonds
10
H-bond acceptors
10
H-bond donors
6
Molar refractivity
135.03
TPSA
240.05

LogP / Solubility

WLOGP
1.42
MLOGP
1.3
XLogP3
1.42
Consensus LogP
1.38
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.02
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.44

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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