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CAS 288315-09-3 Methylcobalamin Hydrate molecular structure lightbox
CAS RN: 288315-09-3

Methylcobalamin Hydrate

  • Product code: SSC-130629
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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 288315-09-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

288315-09-3 / carbanide;cobalt(2+);[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl phosphate

Standard CAS: 288315-09-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
288315-09-3
Multi CAS
Yes
Molecular Formula
C63H91CoN13O14P-
Molecular Weight
1344.400000
Exact Mass
1343.587800
InChI
InChI=1S/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;-1;+2/p-2
InChIKey
QXOMMGINPOYKPR-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
92
Aromatic heavy atom count
9
Fraction Csp3
0.62
Rotatable bonds
26
H-bond acceptors
19
H-bond donors
9
Molar refractivity
338.02
TPSA
464.92

LogP / Solubility

WLOGP
3.76
MLOGP
3.45
XLogP3
3.76
Consensus LogP
3.66
Log S (ESOL)
-8.9
Class (ESOL)
Insoluble
Log S (Ali)
-13.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.64
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-8.25

Drug-likeness / Medicinal Chemistry

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

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