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CAS 186029-00-5 Benzenemethanamine, a-methyl-4-(phenylmethoxy)-, (S)- molecular structure lightbox
CAS RN: 186029-00-5

Benzenemethanamine, a-methyl-4-(phenylmethoxy)-, (S)-

  • Product code: SSC-086190
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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 186029-00-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

186029-00-5 / (1S)-1-(4-phenylmethoxyphenyl)ethanamine

Standard CAS: 186029-00-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
186029-00-5
Multi CAS
No
Molecular Formula
C15H17NO
Molecular Weight
227.300000
Exact Mass
227.131014
SMILES
C[C@@H](C1=CC=C(C=C1)OCC2=CC=CC=C2)N
InChI
InChI=1S/C15H17NO/c1-12(16)14-7-9-15(10-8-14)17-11-13-5-3-2-4-6-13/h2-10,12H,11,16H2,1H3/t12-/m0/s1
InChIKey
QMDCQFSPDUEVRF-LBPRGKRZSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
69.82
TPSA
35.25

LogP / Solubility

WLOGP
3.29
MLOGP
2.89
XLogP3
3
Consensus LogP
3.06
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.77

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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