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CAS 4435-50-1 1,2,3-Butanetriol molecular structure lightbox
CAS RN: 4435-50-1

1,2,3-Butanetriol

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9 package records9 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250129 1ml In stock Inquiry
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Batchno.20250313 1g In stock Shanghai, Tianjin Inquiry
Batchno.20250818 250mg In stock Shanghai Inquiry
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Batchno.20251128 5g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
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Batchno.20250415 1ml In stock Shanghai, Shandong Inquiry
Batchno.20260116 5ml In stock Shanghai Inquiry
  • Product code: ICTB0918
  • Purity/Analytical Methods: >90.0%(GC)
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4435-50-1 / butane-1,2,3-triol

Standard CAS: 4435-50-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4435-50-1
Multi CAS
No
Molecular Formula
C4H10O3
Molecular Weight
106.120000
Exact Mass
106.062994
InChI
InChI=1S/C4H10O3/c1-3(6)4(7)2-5/h3-7H,2H2,1H3
InChIKey
YAXKTBLXMTYWDQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
24.77
TPSA
60.69

LogP / Solubility

WLOGP
-1.28
MLOGP
-1.14
XLogP3
-1.3
Consensus LogP
-1.24
Log S (ESOL)
0.44
Class (ESOL)
Highly soluble
Log S (Ali)
0.49
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.47
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)
-4.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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