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CAS 1134334-55-6 4-chloro-8-methoxy-5-methyl-5H-pyrimido[5,4-b]indole molecular structure lightbox
CAS RN: 1134334-55-6

4-chloro-8-methoxy-5-methyl-5H-pyrimido[5,4-b]indole

  • Product code: SSC-013563
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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 1134334-55-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1134334-55-6 / 4-chloro-8-methoxy-5-methylpyrimido[5,4-b]indole

4-chloro-8-methoxy-5-methyl-5H-pyrimido[5,4-b]indole | MFCD12027474 | 4-chloro-8-methoxy-5-methylpyrimido[5,4-b]indole

Standard CAS: 1134334-55-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1134334-55-6
Multi CAS
No
Molecular Formula
C12H10ClN3O
Molecular Weight
247.680000
Exact Mass
247.051240
SMILES
CN1C2=C(C=C(C=C2)OC)C3=C1C(=NC=N3)Cl
InChI
InChI=1S/C12H10ClN3O/c1-16-9-4-3-7(17-2)5-8(9)10-11(16)12(13)15-6-14-10/h3-6H,1-2H3
InChIKey
VKWOHOPWHUHGQV-UHFFFAOYSA-N
Synonyms
4-chloro-8-methoxy-5-methyl-5H-pyrimido[5,4-b]indole MFCD12027474 4-chloro-8-methoxy-5-methylpyrimido[5,4-b]indole orb3027414 SCHEMBL20158977

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
13
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
67.58
TPSA
39.94

LogP / Solubility

WLOGP
2.78
MLOGP
2.46
XLogP3
2.6
Consensus LogP
2.61
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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