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CAS 111139-55-0 2,4,5-TRIMETHOXYBENZOIC ACID molecular structure lightbox
CAS RN: 111139-55-0

2,4,5-TRIMETHOXYBENZOIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260512 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: SSC-012003
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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 111139-55-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

111139-55-0 / (2R)-2-amino-3-(1-benzothiophen-3-yl)propanoic acid

3-Bbta | 3-(3-Benzo(b)thienyl)alanine | beta-(3-Benzo(b)thienyl)alanine

Standard CAS: 111139-55-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
111139-55-0
Multi CAS
Yes
Molecular Formula
C11H11NO2S
Molecular Weight
221.280000
Exact Mass
221.051050
SMILES
C1=CC=C2C(=C1)C(=CS2)C[C@H](C(=O)O)N
InChI
InChI=1S/C11H11NO2S/c12-9(11(13)14)5-7-6-15-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,13,14)/t9-/m1/s1
InChIKey
GAUUPDQWKHTCAX-SECBINFHSA-N
Synonyms
3-Bbta 3-(3-Benzo(b)thienyl)alanine beta-(3-Benzo(b)thienyl)alanine DTXSID70173235 RefChem:92295

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
61.14
TPSA
63.32

LogP / Solubility

WLOGP
1.86
MLOGP
1.64
XLogP3
-0.2
Consensus LogP
1.1
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.75

Drug-likeness / Medicinal Chemistry

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

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