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CAS 631918-72-4 4-(1′,5′-Dihydro-1′-methyl-2’H-[5,6]fullereno-C60-Ih-[1,9-c]pyrrol-2′-yl)benzoic acid molecular structure lightbox
CAS RN: 631918-72-4

4-(1′,5′-Dihydro-1′-methyl-2’H-[5,6]fullereno-C60-Ih-[1,9-c]pyrrol-2′-yl)benzoic acid

Product Availability

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250122 100mg In stock Shanghai Inquiry
Batchno.20250110 25mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-172778
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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: 0.25g
  • 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 631918-72-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

631918-72-4 / 4-(1′,5′-Dihydro-1′-methyl-2’H-[5,6]fullereno-C60-Ih-[1,9-c]pyrrol-2′-yl)benzoic acid

Standard CAS: 631918-72-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
631918-72-4
Multi CAS
Yes
Molecular Formula
C70H11NO2
Molecular Weight
897.800000
Exact Mass
897.078979
InChI
InChI=1S/C70H11NO2/c1-71-6-69-63-55-47-37-27-19-11-9-10-13-17-15(11)23-31-25(17)35-29-21(13)22-14(10)18-16-12(9)20(19)28-34-24(16)32-26(18)36-30(22)40-39(29)51-45(35)53-43(31)49(41(47)33(23)27)57(63)59(53)65-61(51)62-52(40)46(36)54-44(32)50-42(34)48(38(28)37)56(55)64(69)58(50)60(54)66(62)70(65,69)67(71)7-2-4-8(5-3-7)68(72)73/h2-5,67H,6H2,1H3,(H,72,73)
InChIKey
DRKDVDNXQUEKEL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
73
Aromatic heavy atom count
64
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
302.64
TPSA
40.54

LogP / Solubility

WLOGP
17.68
MLOGP
15.64
XLogP3
14.4
Consensus LogP
15.91
Log S (ESOL)
-17.06
Class (ESOL)
Insoluble
Log S (Ali)
-19.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.41
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
4.36

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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