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CAS 13226-98-7 H-PHG-OME HCL molecular structure lightbox
CAS RN: 13226-98-7

H-PHG-OME HCL

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251009 5g / 25g / 100g / 500g / 2.5kg Confirm by inquiry Shanghai, Shandong 5-7 business days Inquiry
  • Product code: starshine_CAS13226-98-7
  • Purity/Analytical Methods: >99.0%
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13226-98-7 / methyl (2S)-2-amino-2-phenylacetate;hydrochloride

Standard CAS: 13226-98-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13226-98-7
Multi CAS
No
Molecular Formula
C9H12ClNO2
Molecular Weight
201.650000
Exact Mass
201.055656
SMILES
COC(=O)[C@H](C1=CC=CC=C1)N.Cl
InChI
InChI=1S/C9H11NO2.ClH/c1-12-9(11)8(10)7-5-3-2-4-6-7;/h2-6,8H,10H2,1H3;1H/t8-;/m0./s1
InChIKey
DTHMTBUWTGVEFG-QRPNPIFTSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.63
TPSA
52.32

LogP / Solubility

WLOGP
1.28
MLOGP
1.13
XLogP3
1.28
Consensus LogP
1.23
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
Class (SILICOS-IT)
Moderately 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)
-3.04

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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