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CAS 68412-01-1 d-Glucitol, reaction products with epichlorohydrin molecular structure lightbox
CAS RN: 68412-01-1

d-Glucitol, reaction products with epichlorohydrin

Product Availability

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251026 25g In stock Shanghai Inquiry
Batchno.20260419 5g In stock Shanghai, Guangdong, Hebei Inquiry
  • Product code: starshine_CAS68412-01-1
  • Purity/Analytical Methods: >99.0%
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68412-01-1 / 2-(chloromethyl)oxirane;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol

Standard CAS: 68412-01-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
68412-01-1
Multi CAS
Yes
Molecular Formula
C9H19CLO7
Molecular Weight
274.690000
Exact Mass
274.081931
InChI
InChI=1S/C6H14O6.C3H5ClO/c7-1-3(9)5(11)6(12)4(10)2-8;4-1-3-2-5-3/h3-12H,1-2H2;3H,1-2H2/t3-,4+,5-,6-;/m1./s1
InChIKey
VWEKEYCRXYZVLJ-VFQQELCFSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
6
Molar refractivity
58.66
TPSA
133.91

LogP / Solubility

WLOGP
-2.96
MLOGP
-2.6
XLogP3
-2.96
Consensus LogP
-2.84
Log S (ESOL)
0.72
Class (ESOL)
Highly soluble
Log S (Ali)
0.33
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.29
Class (SILICOS-IT)
Highly 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)
-6.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4

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