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CAS 1947-58-6 2,3-Dibromo-1,4-butanediol molecular structure lightbox
CAS RN: 1947-58-6

2,3-Dibromo-1,4-butanediol

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251209 100g In stock Inquiry
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Batchno.20250901 5g / 25g / 100g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS1947-58-6
  • Purity/Analytical Methods: >99.0%
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1947-58-6 / 2,3-dibromobutane-1,4-diol

Standard CAS: 1947-58-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1947-58-6
Multi CAS
No
Molecular Formula
C4H8Br2O2
Molecular Weight
247.910000
Exact Mass
247.887060
SMILES
C(C(C(CO)Br)Br)O
InChI
InChI=1S/C4H8Br2O2/c5-3(1-7)4(6)2-8/h3-4,7-8H,1-2H2
InChIKey
OXYNQEOLHRWEPE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
39.6
TPSA
40.46

LogP / Solubility

WLOGP
0.5
MLOGP
0.44
XLogP3
0.5
Consensus LogP
0.48
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.88

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
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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