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CAS 1213016-49-9 (S)-b-AMino-3-Methoxy-benzeneethanol molecular structure lightbox
CAS RN: 1213016-49-9

(S)-b-AMino-3-Methoxy-benzeneethanol

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251027 100mg In stock Shanghai Inquiry
Batchno.20260519 100mg / 250mg / 500mg / 1g Confirm by inquiry Shanghai 5-7 business days Inquiry
Batchno.20251203 1g In stock Shanghai Inquiry
Batchno.20250505 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1213016-49-9
  • Purity/Analytical Methods: >99.0%
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1213016-49-9 / (2S)-2-amino-2-(3-methoxyphenyl)ethanol

2-Amino-2-(3-methoxyphenyl)ethanol | 2-amino-2-(3-methoxyphenyl)ethan-1-ol | 2-AMINO-2-(3-METHOXY-PHENYL)-ETHANOL

Standard CAS: 1213016-49-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1213016-49-9
Multi CAS
Yes
Molecular Formula
C9H13NO2
Molecular Weight
167.200000
Exact Mass
167.094629
SMILES
COC1=CC=CC(=C1)[C@@H](CO)N
InChI
InChI=1S/C9H13NO2/c1-12-8-4-2-3-7(5-8)9(10)6-11/h2-5,9,11H,6,10H2,1H3/t9-/m1/s1
InChIKey
HAHLSZOSVFWLMM-SECBINFHSA-N
Synonyms
2-Amino-2-(3-methoxyphenyl)ethanol 2-amino-2-(3-methoxyphenyl)ethan-1-ol 2-AMINO-2-(3-METHOXY-PHENYL)-ETHANOL Benzeneethanol, beta-amino-3-methoxy- (9CI) MFCD11213674

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
47.01
TPSA
55.48

LogP / Solubility

WLOGP
0.69
MLOGP
0.6
XLogP3
0.5
Consensus LogP
0.6
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.43
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
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)
-3.25

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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