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CAS 112887-68-0 Raltitrexed molecular structure lightbox
CAS RN: 112887-68-0

Raltitrexed

Product Availability

Choose a grade to view its available package options.

11 package records10 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250524 100mg In stock Shanghai, Shenzhen Inquiry
Batchno.20260107 1g In stock Shanghai Inquiry
Batchno.20250910 1mg In stock Shanghai Inquiry
Batchno.20250130 250mg In stock Shanghai, Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20250707 50mg In stock Shanghai Inquiry
Batchno.20250731 5g In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251024 100mg In stock Inquiry
Batchno.20250226 10mg In stock Inquiry
Batchno.20260311 1g In stock Inquiry
Batchno.20260424 250mg Out of stock Inquiry
Batchno.20250722 50mg In stock Inquiry
  • Product code: SSC-013147
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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: ≥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 112887-68-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

112887-68-0 / (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid

(S)-2-[(1-{5-[Methyl-(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-amino]-thiophen-2-yl}-methanoyl)-amino]-pentanedioic acid | (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-6H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid | (S)-2-[(1-{5-[METHYL-(2-METHYL-4-OXO-3,4-DIHYDRO-QUINAZOLIN-6-YLMETHYL)-AMINO]-THIOPHEN-2-YL-METHANOYL)-AMINO]-PENTANEDIOIC ACID

Standard CAS: 112887-68-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
112887-68-0
Multi CAS
Yes
Molecular Formula
C21H22N4O6S
Molecular Weight
458.500000
Exact Mass
458.126006
SMILES
CC1=NC2=C(C=C(C=C2)CN(C)C3=CC=C(S3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)N1
InChI
InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
InChIKey
IVTVGDXNLFLDRM-HNNXBMFYSA-N
Synonyms
(S)-2-[(1-{5-[Methyl-(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-amino]-thiophen-2-yl}-methanoyl)-amino]-pentanedioic acid (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-6H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid (S)-2-[(1-{5-[METHYL-(2-METHYL-4-OXO-3,4-DIHYDRO-QUINAZOLIN-6-YLMETHYL)-AMINO]-THIOPHEN-2-YL-METHANOYL)-AMINO]-PENTANEDIOIC ACID MFCD12828867 AKOS030228308

Physical Properties

Melting Point
180-184 °C 180 - 184 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
15
Fraction Csp3
0.29
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
4
Molar refractivity
119.29
TPSA
152.69

LogP / Solubility

WLOGP
1.98
MLOGP
1.77
XLogP3
1.4
Consensus LogP
1.72
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.36
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.11

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Warning
GHS Hazard Statements
H341 (93.9%): Suspected of causing genetic defects [Warning Germ cell mutagenicity] H361 (93.9%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity] H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P280, P318, P405, and P501

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