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CAS 229-87-8 Phenanthridine molecular structure lightbox
CAS RN: 229-87-8

Phenanthridine

  • Product code: SSC-111448
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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: 10g
  • 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 229-87-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Beijing Inquiry

229-87-8 / phenanthridine

Standard CAS: 229-87-8 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
229-87-8
Multi CAS
No
Molecular Formula
C13H9N
Molecular Weight
179.220000
Exact Mass
179.073499
SMILES
C1=CC=C2C(=C1)C=NC3=CC=CC=C23
InChI
InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H
InChIKey
RDOWQLZANAYVLL-UHFFFAOYSA-N

Physical Properties

Melting Point
223 to 225 °F (NTP, 1992)
Boiling Point
660 °F at 760 mmHg (NTP, 1992)
Physical Description
Phenanthridine appears as crystalline needles. Mutagenic. Solid; [CAMEO] Light brown crystalline solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
14
H-bond acceptors
1
Molar refractivity
59.25
TPSA
12.89

LogP / Solubility

WLOGP
3.39
MLOGP
2.98
XLogP3
3.5
Consensus LogP
3.29
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-1.41

Drug-likeness / Medicinal Chemistry

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

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