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CAS 1137447-08-5 Methyl 2-AMino-2-(3,5-dichlorophenyl)acetate Hydrochloride molecular structure lightbox
CAS RN: 1137447-08-5

Methyl 2-AMino-2-(3,5-dichlorophenyl)acetate Hydrochloride

  • Product code: SSC-013740
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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: 5g
  • Available purity: ≥95%
  • 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 1137447-08-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1137447-08-5 / methyl 2-amino-2-(3,5-dichlorophenyl)acetate;hydrochloride

Methyl 2-Amino-2-(3,5-dichlorophenyl)acetate Hydrochloride | methyl 2-amino-2-(3,5-dichlorophenyl)acetate;hydrochloride | MFCD04115513

Standard CAS: 1137447-08-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1137447-08-5
Multi CAS
No
Molecular Formula
C9H10Cl3NO2
Molecular Weight
270.500000
Exact Mass
268.977712
SMILES
COC(=O)C(C1=CC(=CC(=C1)Cl)Cl)N.Cl
InChI
InChI=1S/C9H9Cl2NO2.ClH/c1-14-9(13)8(12)5-2-6(10)4-7(11)3-5;/h2-4,8H,12H2,1H3;1H
InChIKey
UJRQDKOSKJDWMN-UHFFFAOYSA-N
Synonyms
Methyl 2-Amino-2-(3,5-dichlorophenyl)acetate Hydrochloride methyl 2-amino-2-(3,5-dichlorophenyl)acetate;hydrochloride MFCD04115513 Amino-(3,5-dichloro-phenyl)-acetic acid methyl ester, HCl Methyl 2-amino-2-(3,5-dichlorophenyl)acetate HCl

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.65
TPSA
52.32

LogP / Solubility

WLOGP
2.59
MLOGP
2.29
XLogP3
2.59
Consensus LogP
2.49
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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