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CAS 1212117-73-1 α-Me-Phe(3-Br)-OH·H2O molecular structure lightbox
CAS RN: 1212117-73-1

α-Me-Phe(3-Br)-OH·H2O

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250731 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1212117-73-1
  • Purity/Analytical Methods: >99.0%
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1212117-73-1 / (2S)-2-amino-3-(3-bromophenyl)-2-methylpropanoic acid

alpha-Me-D-Phe(3-Br)-OH.H2O | 2-amino-3-(3-bromophenyl)-2-methylpropanoic acid | SCHEMBL10680474

Standard CAS: 1212117-73-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1212117-73-1
Multi CAS
Yes
Molecular Formula
C10H12BrNO2
Molecular Weight
258.110000
Exact Mass
257.005140
SMILES
C[C@](CC1=CC(=CC=C1)Br)(C(=O)O)N
InChI
InChI=1S/C10H12BrNO2/c1-10(12,9(13)14)6-7-3-2-4-8(11)5-7/h2-5H,6,12H2,1H3,(H,13,14)/t10-/m0/s1
InChIKey
NSCSKUVWGVFCLY-JTQLQIEISA-N
Synonyms
alpha-Me-D-Phe(3-Br)-OH.H2O 2-amino-3-(3-bromophenyl)-2-methylpropanoic acid SCHEMBL10680474 2-amino-3-(3-bromophenyl)-2-methyl-propanoic acid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
58.07
TPSA
63.32

LogP / Solubility

WLOGP
1.79
MLOGP
1.59
XLogP3
-0.5
Consensus LogP
0.96
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02

Drug-likeness / Medicinal Chemistry

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

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