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CAS 1211-99-0 3-(4-TERT-BUTYLBENZENE)PROPIONIC ACID, METHYL ESTER molecular structure lightbox
CAS RN: 1211-99-0

3-(4-TERT-BUTYLBENZENE)PROPIONIC ACID, METHYL ESTER

  • Product code: SSC-022472
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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: 1g
  • 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 1211-99-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1211-99-0 / methyl 3-(4-tert-butylphenyl)propanoate

Methyl 3-(4-tert-butylphenyl)propanoate | DTXSID80622582 | RefChem:354708

Standard CAS: 1211-99-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1211-99-0
Multi CAS
Yes
Molecular Formula
C14H20O2
Molecular Weight
220.310000
Exact Mass
220.146330
SMILES
CC(C)(C)C1=CC=C(C=C1)CCC(=O)OC
InChI
InChI=1S/C14H20O2/c1-14(2,3)12-8-5-11(6-9-12)7-10-13(15)16-4/h5-6,8-9H,7,10H2,1-4H3
InChIKey
RXJDVUHKLZDHGD-UHFFFAOYSA-N
Synonyms
Methyl 3-(4-tert-butylphenyl)propanoate DTXSID80622582 RefChem:354708 DTXCID10573336 3-(4-tert-Butylbenzene)propionic Acid, Methyl Ester

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
65.48
TPSA
26.3

LogP / Solubility

WLOGP
3.09
MLOGP
2.72
XLogP3
4
Consensus LogP
3.27
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
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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