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CAS 102601-60-5 8,13-DIVINYL-3,7,12,17-TETRAMETHYL-21H, 23H- PORPHINE-2, 18-DIPROPIONIC ACID COBALT(III) CHLORIDE molecular structure lightbox
CAS RN: 102601-60-5

8,13-DIVINYL-3,7,12,17-TETRAMETHYL-21H, 23H- PORPHINE-2, 18-DIPROPIONIC ACID COBALT(III) CHLORIDE

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Batchno.20260509 100mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS102601-60-5
  • Purity/Analytical Methods: >99.0%
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102601-60-5 / 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;chlorocobalt(2+)

COBALTIC PROTOPORPHYRIN IX CHLORIDE | 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;chlorocobalt(2+)

Standard CAS: 102601-60-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
102601-60-5
Multi CAS
Yes
Molecular Formula
C34H32ClCoN4O4
Molecular Weight
655.000000
Exact Mass
654.144402
SMILES
CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C(=C3CCC(=O)O)C)CCC(=O)O.Cl[Co+2]
InChI
InChI=1S/C34H34N4O4.ClH.Co/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/q;;+3/p-3
InChIKey
WWNXKQFLDNSNDN-UHFFFAOYSA-K
Synonyms
COBALTIC PROTOPORPHYRIN IX CHLORIDE 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;chlorocobalt(2+)

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
20
Fraction Csp3
0.24
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
172.36
TPSA
128.58

LogP / Solubility

WLOGP
7.45
MLOGP
6.61
XLogP3
7.45
Consensus LogP
7.17
Log S (ESOL)
-8.4
Class (ESOL)
Insoluble
Log S (Ali)
-10.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.06
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.43

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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