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CAS 21007-21-6 deuterohemin molecular structure lightbox
CAS RN: 21007-21-6

deuterohemin

  • Product code: SSC-099894
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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 21007-21-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

21007-21-6 / 3-[18-(2-carboxylatoethyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate;hydron;iron(3+);chloride

Standard CAS: 21007-21-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21007-21-6
Multi CAS
No
Molecular Formula
C30H28ClFeN4O4
Molecular Weight
599.900000
Exact Mass
599.114844
SMILES
[H+].[H+].CC1=CC2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=CC5=NC(=CC1=N2)C=C5C)[N-]4)C)CCC(=O)[O-])CCC(=O)[O-])C.[Cl-].[Fe+3]
InChI
InChI=1S/C30H30N4O4.ClH.Fe/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;;/h9-14H,5-8H2,1-4H3,(H4,31,32,33,34,35,36,37,38);1H;/q;;+3/p-3
InChIKey
MITFTGOXJCCKJD-UHFFFAOYSA-K

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
20
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
144.38
TPSA
134.24

LogP / Solubility

WLOGP
-0.1
MLOGP
-0.04
XLogP3
-0.1
Consensus LogP
-0.08
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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