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CAS 1287-17-8 Ferrocenecarboxamide molecular structure lightbox
CAS RN: 1287-17-8

Ferrocenecarboxamide

  • Product code: SSC-035915
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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: ≥98%
  • 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 1287-17-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Shanghai Inquiry

1287-17-8 / amino(cyclopenta-2,4-dien-1-ylidene)methanolate;cyclopenta-1,3-diene;iron(2+)

Standard CAS: 1287-17-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1287-17-8
Multi CAS
No
Molecular Formula
C11H11FeNO
Molecular Weight
229.060000
Exact Mass
229.019000
SMILES
[CH-]1C=CC=C1.C1=CC(=C(N)[O-])C=C1.[Fe+2]
InChI
InChI=1S/C6H7NO.C5H5.Fe/c7-6(8)5-3-1-2-4-5;1-2-4-5-3-1;/h1-4,8H,7H2;1-5H;/q;-1;+2/p-1
InChIKey
FTOFLRQWOWQCDB-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.53
TPSA
49.08

LogP / Solubility

WLOGP
1.05
MLOGP
0.92
XLogP3
1.05
Consensus LogP
1.01
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.02
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)
-3.37

Drug-likeness / Medicinal Chemistry

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

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