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CAS 131991-61-2 mono-(6-(1,6-hexamethylenediamine)-6-deoxy)-β-Cyclodextrin molecular structure lightbox
CAS RN: 131991-61-2

mono-(6-(1,6-hexamethylenediamine)-6-deoxy)-β-Cyclodextrin

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7 package records7 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250214 1g In stock Shanghai, Shandong, Guangdong, Hebei Inquiry
Batchno.20250711 250mg In stock Shanghai, Chongqing Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250401 100mg In stock Shanghai, Shenzhen, Wuhan Inquiry
Batchno.20250618 1g In stock Shanghai, Tianjin, Chengdu Inquiry
Batchno.20251022 250mg In stock Shanghai, Tianjin, Chengdu Inquiry
Batchno.20260207 25g In stock Shanghai Inquiry
Batchno.20250418 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS131991-61-2
  • Purity/Analytical Methods: >99.0%
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131991-61-2 / 5-[(6-aminohexylamino)methyl]-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol

Standard CAS: 131991-61-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131991-61-2
Multi CAS
No
Molecular Formula
C48H84N2O34
Molecular Weight
1233.200000
Exact Mass
1232.490548
SMILES
C(CCCNCC1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)CCN
InChI
InChI=1S/C48H84N2O34/c49-5-3-1-2-4-6-50-7-14-35-21(57)28(64)42(71-14)79-36-15(8-51)73-44(30(66)23(36)59)81-38-17(10-53)75-46(32(68)25(38)61)83-40-19(12-55)77-48(34(70)27(40)63)84-41-20(13-56)76-47(33(69)26(41)62)82-39-18(11-54)74-45(31(67)24(39)60)80-37-16(9-52)72-43(78-35)29(65)22(37)58/h14-48,50-70H,1-13,49H2/t14?,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m1/s1
InChIKey
QRGCMRZAXCTAMQ-FFMGLJBNSA-N

Computed Properties

Structural Parameters

Heavy atom count
84
Fraction Csp3
1
Rotatable bonds
14
H-bond acceptors
36
H-bond donors
22
Molar refractivity
261.74
TPSA
571.87

LogP / Solubility

WLOGP
-14.11
MLOGP
-12.3
XLogP3
-14.3
Consensus LogP
-13.57
Log S (ESOL)
2.33
Class (ESOL)
Highly soluble
Log S (Ali)
0.52
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.36
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-20.26

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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