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CAS 149403-05-4 Benzenemethanol, a-(aminomethyl)-4-methyl-, (S)- molecular structure lightbox
CAS RN: 149403-05-4

Benzenemethanol, a-(aminomethyl)-4-methyl-, (S)-

  • Product code: SSC-059433
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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
  • 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 149403-05-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >95% 0 Out of Stock Shenzhen Inquiry

149403-05-4 / (1S)-2-amino-1-(4-methylphenyl)ethanol

Standard CAS: 149403-05-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
149403-05-4
Multi CAS
No
Molecular Formula
C9H13NO
Molecular Weight
151.210000
Exact Mass
151.099714
SMILES
CC1=CC=C(C=C1)[C@@H](CN)O
InChI
InChI=1S/C9H13NO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5,9,11H,6,10H2,1H3/t9-/m1/s1
InChIKey
JHBXVBYRGVHEAH-SECBINFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
45.19
TPSA
46.25

LogP / Solubility

WLOGP
0.99
MLOGP
0.86
XLogP3
0.5
Consensus LogP
0.78
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
Class (SILICOS-IT)
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)
-2.94

Drug-likeness / Medicinal Chemistry

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

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