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CAS 1000018-13-2 5-Bromo-4-Isopropyl-2-Amino Benzoic Methyl Ester molecular structure lightbox
CAS RN: 1000018-13-2

5-Bromo-4-Isopropyl-2-Amino Benzoic Methyl Ester

  • Product code: SSC-000045
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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: 25g
  • 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 1000018-13-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shenzhen Inquiry

1000018-13-2 / methyl 2-amino-5-bromo-4-propan-2-ylbenzoate

1000018-13-2 | DTXSID00650009 | Methyl 2-amino-5-bromo-4-(propan-2-yl)benzoate

Standard CAS: 1000018-13-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1000018-13-2
Multi CAS
No
Molecular Formula
C11H14BrNO2
Molecular Weight
272.140000
Exact Mass
271.020790
SMILES
CC(C)C1=CC(=C(C=C1Br)C(=O)OC)N
InChI
InChI=1S/C11H14BrNO2/c1-6(2)7-5-10(13)8(4-9(7)12)11(14)15-3/h4-6H,13H2,1-3H3
InChIKey
DXRFEGRLPOBRKX-UHFFFAOYSA-N
Synonyms
1000018-13-2 DTXSID00650009 Methyl 2-amino-5-bromo-4-(propan-2-yl)benzoate RefChem:354055 DTXCID30600759

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.98
TPSA
52.32

LogP / Solubility

WLOGP
2.94
MLOGP
2.6
XLogP3
3.5
Consensus LogP
3.01
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly 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)
-2.29

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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