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CAS 787615-13-8 3-(3-BROMOPHENYL)-DL-BETA-ALANINOL molecular structure lightbox
CAS RN: 787615-13-8

3-(3-BROMOPHENYL)-DL-BETA-ALANINOL

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251230 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: SSC-188092
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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 787615-13-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

787615-13-8 / 3-amino-3-(3-bromophenyl)propan-1-ol

Standard CAS: 787615-13-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
787615-13-8
Multi CAS
Yes
Molecular Formula
BC9H12ORn
Molecular Weight
230.100000
Exact Mass
229.010230
InChI
InChI=1S/C9H12BrNO/c10-8-3-1-2-7(6-8)9(11)4-5-12/h1-3,6,9,12H,4-5,11H2
InChIKey
ITAZYIGUHYEVEU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
52.77
TPSA
46.25

LogP / Solubility

WLOGP
1.83
MLOGP
1.62
XLogP3
1.2
Consensus LogP
1.55
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
Class (SILICOS-IT)
Poorly 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)
-2.82

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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