[email protected]
CAS 1176587-58-8 2-Chloro-beta,beta-dimethylbenzeneethanol molecular structure lightbox
CAS RN: 1176587-58-8

2-Chloro-beta,beta-dimethylbenzeneethanol

  • Product code: SSC-017506
GET A QUOTE
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: 0.1g, 1g, 5g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 1176587-58-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Shanghai Inquiry
1g ≥95% 3 In Stock Shanghai Inquiry
5g ≥95% 2 In Stock Beijing Inquiry
0.25g ≥95% 1 In Stock Shenzhen Inquiry

1176587-58-8 / 2-(2-chlorophenyl)-2-methylpropan-1-ol

2-(2-CHLOROPHENYL)-2-METHYL-1-PROPANOL | 2-(2-chlorophenyl)-2-methylpropan-1-ol | MFCD11916079

Standard CAS: 1176587-58-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1176587-58-8
Multi CAS
No
Molecular Formula
C10H13ClO
Molecular Weight
184.660000
Exact Mass
184.065493
SMILES
CC(C)(CO)C1=CC=CC=C1Cl
InChI
InChI=1S/C10H13ClO/c1-10(2,7-12)8-5-3-4-6-9(8)11/h3-6,12H,7H2,1-2H3
InChIKey
LZWCEHXIXLLQIT-UHFFFAOYSA-N
Synonyms
2-(2-CHLOROPHENYL)-2-METHYL-1-PROPANOL 2-(2-chlorophenyl)-2-methylpropan-1-ol MFCD11916079 2-Chloro-beta,beta-dimethylbenzeneethanol SCHEMBL5925963

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.56
TPSA
20.23

LogP / Solubility

WLOGP
2.61
MLOGP
2.29
XLogP3
3
Consensus LogP
2.63
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.27
Class (SILICOS-IT)
Poorly 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)
-1.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us