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CAS 188690-84-8 (2S)-HYDROXY(PHENYL)ACETIC ACID (2R)-N-BENZYL-1-(4-METHOXYPHENYL)PROPAN-2-AMINE (1:1) (SALT) molecular structure lightbox
CAS RN: 188690-84-8

(2S)-HYDROXY(PHENYL)ACETIC ACID (2R)-N-BENZYL-1-(4-METHOXYPHENYL)PROPAN-2-AMINE (1:1) (SALT)

  • Product code: SSC-087810
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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: 0.25g, 1g, 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 188690-84-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

188690-84-8 / (2R)-N-benzyl-1-(4-methoxyphenyl)propan-2-amine;(2S)-2-hydroxy-2-phenylacetic acid

Standard CAS: 188690-84-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
188690-84-8
Multi CAS
No
Molecular Formula
C25H29NO4
Molecular Weight
407.500000
Exact Mass
407.209658
SMILES
C[C@H](CC1=CC=C(C=C1)OC)NCC2=CC=CC=C2.C1=CC=C(C=C1)[C@@H](C(=O)O)O
InChI
InChI=1S/C17H21NO.C8H8O3/c1-14(18-13-16-6-4-3-5-7-16)12-15-8-10-17(19-2)11-9-15;9-7(8(10)11)6-4-2-1-3-5-6/h3-11,14,18H,12-13H2,1-2H3;1-5,7,9H,(H,10,11)/t14-;7-/m10/s1
InChIKey
PDWPSGIFFIAUNQ-HQGDCIDMSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.24
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
3
Molar refractivity
118.48
TPSA
78.79

LogP / Solubility

WLOGP
4.22
MLOGP
3.74
XLogP3
4.22
Consensus LogP
4.06
Log S (ESOL)
-4.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.77
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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