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CAS 100723-77-1 6,7,8,9-tetrahydro-5H-carbazole-3-carbonitrile molecular structure lightbox
CAS RN: 100723-77-1

6,7,8,9-tetrahydro-5H-carbazole-3-carbonitrile

  • Product code: SSC-001411
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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 100723-77-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

100723-77-1 / 6,7,8,9-tetrahydro-5H-carbazole-3-carbonitrile

1H-Carbazole-6-carbonitrile, 2,3,4,9-tetrahydro- | DTXSID10288216 | RefChem:237694

Standard CAS: 100723-77-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100723-77-1
Multi CAS
No
Molecular Formula
C13H12N2
Molecular Weight
196.250000
Exact Mass
196.100048
SMILES
C1CCC2=C(C1)C3=C(N2)C=CC(=C3)C#N
InChI
InChI=1S/C13H12N2/c14-8-9-5-6-13-11(7-9)10-3-1-2-4-12(10)15-13/h5-7,15H,1-4H2
InChIKey
ZJZCODRVOUTZLA-UHFFFAOYSA-N
Synonyms
1H-Carbazole-6-carbonitrile, 2,3,4,9-tetrahydro- DTXSID10288216 RefChem:237694 DTXCID50239363 2,3,4,9-tetrahydro-1H-carbazole-6-carbonitrile

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.31
H-bond acceptors
1
H-bond donors
1
Molar refractivity
59.66
TPSA
39.58

LogP / Solubility

WLOGP
2.92
MLOGP
2.57
XLogP3
3
Consensus LogP
2.83
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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