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CAS 1212869-85-6 (S)-3-AMINO-3-(3-BROMO-PHENYL)-PROPAN-1-OL molecular structure lightbox
CAS RN: 1212869-85-6

(S)-3-AMINO-3-(3-BROMO-PHENYL)-PROPAN-1-OL

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251009 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1212869-85-6
  • Purity/Analytical Methods: >99.0%
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1212869-85-6 / (3S)-3-amino-3-(3-bromophenyl)propan-1-ol

(s)-3-amino-3-(3-bromophenyl)propan-1-ol | (3s)-3-amino-3-(3-bromophenyl)propan-1-ol | (S)-beta-(3-Bromophenyl)alaninol

Standard CAS: 1212869-85-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1212869-85-6
Multi CAS
Yes
Molecular Formula
C9H12BrNO
Molecular Weight
230.100000
Exact Mass
229.010230
SMILES
C1=CC(=CC(=C1)Br)[C@H](CCO)N
InChI
InChI=1S/C9H12BrNO/c10-8-3-1-2-7(6-8)9(11)4-5-12/h1-3,6,9,12H,4-5,11H2/t9-/m0/s1
InChIKey
ITAZYIGUHYEVEU-VIFPVBQESA-N
Synonyms
(s)-3-amino-3-(3-bromophenyl)propan-1-ol (3s)-3-amino-3-(3-bromophenyl)propan-1-ol (S)-beta-(3-Bromophenyl)alaninol (S)-3-Amino-3-(3-bromo-phenyl)-propan-1-ol (s)-3-(3-bromophenyl)-beta-alaninol

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
52.77
TPSA
46.25

LogP / Solubility

WLOGP
1.83
MLOGP
1.62
XLogP3
1.2
Consensus LogP
1.55
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82

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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