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CAS 1057652-23-9 Benzoic acid, 4-amino-3-cyclopropyl-, methyl ester molecular structure lightbox
CAS RN: 1057652-23-9

Benzoic acid, 4-amino-3-cyclopropyl-, methyl ester

  • Product code: SSC-007465
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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 1057652-23-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1057652-23-9 / methyl 4-amino-3-cyclopropylbenzoate

Methyl 4-amino-3-cyclopropylbenzoate | methyl 4-amino-3-cyclopropyl-benzoate | starbld0019035

Standard CAS: 1057652-23-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1057652-23-9
Multi CAS
No
Molecular Formula
C11H13NO2
Molecular Weight
191.230000
Exact Mass
191.094629
SMILES
COC(=O)C1=CC(=C(C=C1)N)C2CC2
InChI
InChI=1S/C11H13NO2/c1-14-11(13)8-4-5-10(12)9(6-8)7-2-3-7/h4-7H,2-3,12H2,1H3
InChIKey
JBZSPPTWLZNDBH-UHFFFAOYSA-N
Synonyms
Methyl 4-amino-3-cyclopropylbenzoate methyl 4-amino-3-cyclopropyl-benzoate starbld0019035 SCHEMBL19899909 MFCD27938576

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.17
TPSA
52.32

LogP / Solubility

WLOGP
1.93
MLOGP
1.7
XLogP3
2
Consensus LogP
1.88
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
Class (SILICOS-IT)
Moderately 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)
-2.51

Drug-likeness / Medicinal Chemistry

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

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