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CAS 1956436-14-8 (R)-tert-Butyl 2-amino-3-(3-bromophenyl)propanoate hydrochloride molecular structure lightbox
CAS RN: 1956436-14-8

(R)-tert-Butyl 2-amino-3-(3-bromophenyl)propanoate hydrochloride

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251111 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-092543
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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 1956436-14-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1956436-14-8 / tert-butyl (2R)-2-amino-3-(3-bromophenyl)propanoate;hydrochloride

Standard CAS: 1956436-14-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1956436-14-8
Multi CAS
No
Molecular Formula
C13H19BrClNO2
Molecular Weight
336.650000
Exact Mass
335.028770
SMILES
CC(C)(C)OC(=O)[C@@H](CC1=CC(=CC=C1)Br)N.Cl
InChI
InChI=1S/C13H18BrNO2.ClH/c1-13(2,3)17-12(16)11(15)8-9-5-4-6-10(14)7-9;/h4-7,11H,8,15H2,1-3H3;1H/t11-;/m1./s1
InChIKey
ZDGQPVFSXMBCAM-RFVHGSKJSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
78.91
TPSA
52.32

LogP / Solubility

WLOGP
3.08
MLOGP
2.73
XLogP3
3.08
Consensus LogP
2.96
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
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)
-2.59

Drug-likeness / Medicinal Chemistry

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

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