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CAS 3790-45-2 1-PHENYL-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE molecular structure lightbox
CAS RN: 3790-45-2

1-PHENYL-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE

  • Product code: SSC-145339
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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 3790-45-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

3790-45-2 / 1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

Standard CAS: 3790-45-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3790-45-2
Multi CAS
Yes
Molecular Formula
C17H16N2
Molecular Weight
248.320000
Exact Mass
248.131349
InChI
InChI=1S/C17H16N2/c1-2-6-12(7-3-1)16-17-14(10-11-18-16)13-8-4-5-9-15(13)19-17/h1-9,16,18-19H,10-11H2
InChIKey
INERHEQVAVQJBO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
15
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
78.29
TPSA
27.82

LogP / Solubility

WLOGP
3.4
MLOGP
3
XLogP3
3.2
Consensus LogP
3.2
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.22
Class (SILICOS-IT)
Slightly 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)
-1.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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