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CAS 178455-03-3 (R)-BoroPhe-(+)-Pinanediol-HCl molecular structure lightbox
CAS RN: 178455-03-3

(R)-BoroPhe-(+)-Pinanediol-HCl

  • Product code: SSC-079179
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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 178455-03-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

178455-03-3 / (1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride

Standard CAS: 178455-03-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
178455-03-3
Multi CAS
No
Molecular Formula
C18H27BClNO2
Molecular Weight
335.700000
Exact Mass
335.182337
SMILES
B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC4=CC=CC=C4)N.Cl
InChI
InChI=1S/C18H26BNO2.ClH/c1-17(2)13-10-14(17)18(3)15(11-13)21-19(22-18)16(20)9-12-7-5-4-6-8-12;/h4-8,13-16H,9-11,20H2,1-3H3;1H/t13-,14-,15+,16-,18-;/m0./s1
InChIKey
CXRPMGWYFYLFMY-SKAYQWHWSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
95.48
TPSA
44.48

LogP / Solubility

WLOGP
3.25
MLOGP
2.87
XLogP3
3.25
Consensus LogP
3.12
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
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)
-2.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
8

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