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CAS 40894-00-6 3-Bromo-2,2-dimethyl-1-propanol molecular structure lightbox
CAS RN: 40894-00-6

3-Bromo-2,2-dimethyl-1-propanol

  • Product code: SSC-149274
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 10g, 25g, 100g
  • Available purity: ≥96%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 40894-00-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥96% 5 In Stock Hong Kong Inquiry
5g ≥96% 0 Out of Stock Shenzhen Inquiry
10g ≥96% 0 Out of Stock Shenzhen Inquiry
25g ≥96% 0 Out of Stock Shenzhen Inquiry
100g ≥96% 0 Out of Stock Beijing Inquiry

40894-00-6 / 3-bromo-2,2-dimethylpropan-1-ol

Standard CAS: 40894-00-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
40894-00-6
Multi CAS
No
Molecular Formula
C5H11BRO
Molecular Weight
167.040000
Exact Mass
165.999330
InChI
InChI=1S/C5H11BrO/c1-5(2,3-6)4-7/h7H,3-4H2,1-2H3
InChIKey
KQOQXYPZBYTICM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
34.66
TPSA
20.23

LogP / Solubility

WLOGP
1.4
MLOGP
1.23
XLogP3
1.5
Consensus LogP
1.38
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.15
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)
-2.75

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
1.5

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