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CAS 3031-98-9 METHYL 2-KETO-L-GULONATE molecular structure lightbox
CAS RN: 3031-98-9

METHYL 2-KETO-L-GULONATE

Product Availability

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8 package records8 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251130 100mg In stock Shanghai, Shenzhen Inquiry
Batchno.20251123 1g In stock Shanghai, Shenzhen Inquiry
Batchno.20251016 1g In stock Shanghai Inquiry
Batchno.20260414 250mg In stock Shanghai, Shenzhen Inquiry
Batchno.20250304 250mg In stock Shanghai, Hebei Inquiry
Batchno.20260212 50mg In stock Shanghai, Shandong Inquiry
Batchno.20250618 5g In stock Shandong Inquiry
Batchno.20260401 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS3031-98-9
  • Purity/Analytical Methods: >99.0%
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3031-98-9 / methyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate

Standard CAS: 3031-98-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3031-98-9
Multi CAS
Yes
Molecular Formula
C7H12O7
Molecular Weight
208.170000
Exact Mass
208.058303
InChI
InChI=1S/C7H12O7/c1-14-7(13)6(12)5(11)4(10)3(9)2-8/h3-5,8-11H,2H2,1H3/t3-,4+,5-/m0/s1
InChIKey
KPHIBLNUVRGOGU-LMVFSUKVSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.71
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
4
Molar refractivity
42.13
TPSA
124.29

LogP / Solubility

WLOGP
-3.2
MLOGP
-2.81
XLogP3
-2.5
Consensus LogP
-2.84
Log S (ESOL)
1.21
Class (ESOL)
Highly soluble
Log S (Ali)
1.04
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.04
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)
-6.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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