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CAS 1595771-52-0 (2-Amino-3-bromo-5-chloro-phenyl)-methanol molecular structure lightbox
CAS RN: 1595771-52-0

(2-Amino-3-bromo-5-chloro-phenyl)-methanol

  • Product code: SSC-067533
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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: 5g
  • 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 1595771-52-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1595771-52-0 / (2-amino-3-bromo-5-chlorophenyl)methanol

Standard CAS: 1595771-52-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1595771-52-0
Multi CAS
No
Molecular Formula
C7H7BrClNO
Molecular Weight
236.490000
Exact Mass
234.939950
SMILES
C1=C(C=C(C(=C1CO)N)Br)Cl
InChI
InChI=1S/C7H7BrClNO/c8-6-2-5(9)1-4(3-11)7(6)10/h1-2,11H,3,10H2
InChIKey
KWUVRMMWUWYHCG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
49.49
TPSA
46.25

LogP / Solubility

WLOGP
2.18
MLOGP
1.92
XLogP3
2.2
Consensus LogP
2.1
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.12
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)
-2.62

Drug-likeness / Medicinal Chemistry

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

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