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CAS 13401-56-4 3-Chloro-2,2-dimethyl-1-propanol molecular structure lightbox
CAS RN: 13401-56-4

3-Chloro-2,2-dimethyl-1-propanol

Product Availability

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2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250423 1g / 5g / 25g / 100g Confirm by inquiry Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250906 5g Out of stock 8-10 business days Inquiry
  • Product code: SSC-041221
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 25g
  • Available purity: ≥98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 13401-56-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥98% 0 Out of Stock Shanghai Inquiry

13401-56-4 / 3-chloro-2,2-dimethylpropan-1-ol

Standard CAS: 13401-56-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13401-56-4
Multi CAS
No
Molecular Formula
C5H11ClO
Molecular Weight
122.590000
Exact Mass
122.049843
SMILES
CC(C)(CO)CCl
InChI
InChI=1S/C5H11ClO/c1-5(2,3-6)4-7/h7H,3-4H2,1-2H3
InChIKey
CAZPRAORHCOIHC-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
31.59
TPSA
20.23

LogP / Solubility

WLOGP
1.24
MLOGP
1.09
XLogP3
1.3
Consensus LogP
1.21
Log S (ESOL)
-1.25
Class (ESOL)
Soluble
Log S (Ali)
-1.46
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
Class (SILICOS-IT)
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)
-2.58

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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