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CAS 20999-38-6 2PACz molecular structure lightbox
CAS RN: 20999-38-6

2PACz

  • Product code: SSC-099854
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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 20999-38-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

20999-38-6 / 2-carbazol-9-ylethylphosphonic acid

Standard CAS: 20999-38-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20999-38-6
Multi CAS
No
Molecular Formula
C14H14NO3P
Molecular Weight
275.240000
Exact Mass
275.071130
SMILES
C1=CC=C2C(=C1)C3=CC=CC=C3N2CCP(=O)(O)O
InChI
InChI=1S/C14H14NO3P/c16-19(17,18)10-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8H,9-10H2,(H2,16,17,18)
InChIKey
KIMPAVBWSFLENS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
13
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
76.36
TPSA
62.46

LogP / Solubility

WLOGP
2.97
MLOGP
2.62
XLogP3
1.4
Consensus LogP
2.33
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.28
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)
-2.29

Drug-likeness / Medicinal Chemistry

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

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