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CAS 1016500-71-2 4-chloro-2-[(ethylamino)methyl]phenol molecular structure lightbox
CAS RN: 1016500-71-2

4-chloro-2-[(ethylamino)methyl]phenol

  • Product code: SSC-002474
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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, 0.25g
  • Available purity: >97%
  • Inventory rows with stock: 6
  • 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 1016500-71-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g -- 5 In Stock Shenzhen Inquiry
1g >97% 5 In Stock Hong Kong Inquiry
5g -- 5 In Stock Shenzhen Inquiry
5g >97% 5 In Stock Beijing Inquiry
0.25g -- 3 In Stock Shanghai Inquiry
0.25g >97% 3 In Stock Beijing Inquiry

1016500-71-2 / 4-chloro-2-(ethylaminomethyl)phenol

4-Chloro-2-[(ethylamino)methyl]phenol | 4-Chloro-2-((ethylamino)methyl)phenol | 4-chloro-2-(ethylaminomethyl)phenol

Standard CAS: 1016500-71-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1016500-71-2
Multi CAS
Yes
Molecular Formula
C9H12ClNO
Molecular Weight
185.650000
Exact Mass
185.060742
SMILES
CCNCC1=C(C=CC(=C1)Cl)O
InChI
InChI=1S/C9H12ClNO/c1-2-11-6-7-5-8(10)3-4-9(7)12/h3-5,11-12H,2,6H2,1H3
InChIKey
IGZGODFWUJDHQK-UHFFFAOYSA-N
Synonyms
4-Chloro-2-[(ethylamino)methyl]phenol 4-Chloro-2-((ethylamino)methyl)phenol 4-chloro-2-(ethylaminomethyl)phenol MFCD09932367 Phenol, 4-chloro-2-[(ethylamino)methyl]-

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.5
TPSA
32.26

LogP / Solubility

WLOGP
2.16
MLOGP
1.89
XLogP3
2.1
Consensus LogP
2.05
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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