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CAS 6649-91-8 1,2,3,4-TETRAHYDRO-BETA-CARBOLINE-1-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 6649-91-8

1,2,3,4-TETRAHYDRO-BETA-CARBOLINE-1-CARBOXYLIC ACID

  • Product code: SSC-176174
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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: ≥97%
  • 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 6649-91-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

6649-91-8 / 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid

Standard CAS: 6649-91-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6649-91-8
Multi CAS
Yes
Molecular Formula
C12H12N2O2
Molecular Weight
216.240000
Exact Mass
216.089878
InChI
InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16)
InChIKey
XGCIVVYTCDKDLC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
3
Molar refractivity
60.38
TPSA
65.12

LogP / Solubility

WLOGP
1.44
MLOGP
1.27
XLogP3
-1
Consensus LogP
0.57
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02

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

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