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CAS 10161-87-2 Benzoic acid,4-[4-[(2-bromoacetyl)amino]butyl]- molecular structure lightbox
CAS RN: 10161-87-2

Benzoic acid,4-[4-[(2-bromoacetyl)amino]butyl]-

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250209 5mg / 10mg / 50mg Out of stock 15 business days Inquiry
  • Product code: SSC-002435
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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 10161-87-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

10161-87-2 / 4-[4-[(2-bromoacetyl)amino]butyl]benzoic acid

KRA-533 | 4-(4-(2-Bromoacetamido)butyl)benzoic acid | 4-{4-[(bromoacetyl)amino]butyl}benzoic acid

Standard CAS: 10161-87-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10161-87-2
Multi CAS
Yes
Molecular Formula
C13H16BrNO3
Molecular Weight
314.170000
Exact Mass
313.031360
SMILES
C1=CC(=CC=C1CCCCNC(=O)CBr)C(=O)O
InChI
InChI=1S/C13H16BrNO3/c14-9-12(16)15-8-2-1-3-10-4-6-11(7-5-10)13(17)18/h4-7H,1-3,8-9H2,(H,15,16)(H,17,18)
InChIKey
WZQJLTLURXNPQG-UHFFFAOYSA-N
Synonyms
KRA-533 4-(4-(2-Bromoacetamido)butyl)benzoic acid 4-{4-[(bromoacetyl)amino]butyl}benzoic acid 4-[4-[(2-bromoacetyl)amino]butyl]benzoic acid NSC112533

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
2
Molar refractivity
73.14
TPSA
66.4

LogP / Solubility

WLOGP
2.22
MLOGP
1.97
XLogP3
2.5
Consensus LogP
2.23
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.38
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06

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

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