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CAS 1137014-87-9 2-Amino-2-(3,5-dichlorophenyl)acetic acid hydrochloride molecular structure lightbox
CAS RN: 1137014-87-9

2-Amino-2-(3,5-dichlorophenyl)acetic acid hydrochloride

  • Product code: SSC-013718
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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 1137014-87-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1137014-87-9 / 2-amino-2-(3,5-dichlorophenyl)acetic acid;hydrochloride

2-AMINO-2-(3,5-DICHLOROPHENYL)ACETIC ACID HYDROCHLORIDE | MFCD06202321 | 2-amino-2-(3,5-dichlorophenyl)acetic acid;hydrochloride

Standard CAS: 1137014-87-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1137014-87-9
Multi CAS
Yes
Molecular Formula
C8H8Cl3NO2
Molecular Weight
256.500000
Exact Mass
254.962062
SMILES
C1=C(C=C(C=C1Cl)Cl)C(C(=O)O)N.Cl
InChI
InChI=1S/C8H7Cl2NO2.ClH/c9-5-1-4(2-6(10)3-5)7(11)8(12)13;/h1-3,7H,11H2,(H,12,13);1H
InChIKey
CPQMVIKDRJMUKS-UHFFFAOYSA-N
Synonyms
2-AMINO-2-(3,5-DICHLOROPHENYL)ACETIC ACID HYDROCHLORIDE MFCD06202321 2-amino-2-(3,5-dichlorophenyl)acetic acid;hydrochloride Benzeneacetic acid, alpha-amino-3,5-dichloro-, hydrochloride (1:1) 2-AMINO-2-(3,5-DICHLOROPHENYL)ACETIC ACID HCL

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
58.27
TPSA
63.32

LogP / Solubility

WLOGP
2.5
MLOGP
2.21
XLogP3
2.5
Consensus LogP
2.4
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-2.51

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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