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CAS 1078611-21-8 Methyl 2-amino-2-(3,4-dichlorophenyl)acetate hydrochloride molecular structure lightbox
CAS RN: 1078611-21-8

Methyl 2-amino-2-(3,4-dichlorophenyl)acetate hydrochloride

  • Product code: SSC-009206
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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: 0.25g, 1g, 5g
  • Available purity: >97%
  • 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 1078611-21-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 0 Out of Stock Hong Kong Inquiry
1g >97% 0 Out of Stock Hong Kong Inquiry
5g >97% 0 Out of Stock Beijing Inquiry

1078611-21-8 / methyl 2-amino-2-(3,4-dichlorophenyl)acetate;hydrochloride

methyl 2-amino-2-(3,4-dichlorophenyl)acetate hydrochloride | RefChem:813840 | 895-685-3

Standard CAS: 1078611-21-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1078611-21-8
Multi CAS
Yes
Molecular Formula
C9H10Cl3NO2
Molecular Weight
270.500000
Exact Mass
268.977712
SMILES
COC(=O)C(C1=CC(=C(C=C1)Cl)Cl)N.Cl
InChI
InChI=1S/C9H9Cl2NO2.ClH/c1-14-9(13)8(12)5-2-3-6(10)7(11)4-5;/h2-4,8H,12H2,1H3;1H
InChIKey
SRIJGMLHUNVNAI-UHFFFAOYSA-N
Synonyms
methyl 2-amino-2-(3,4-dichlorophenyl)acetate hydrochloride RefChem:813840 895-685-3 Methyl amino(3,4-dichlorophenyl)acetate hydrochloride MFCD04115512

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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