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CAS 1213312-07-2 (S)-beta-(4-bromophenyl)alaninol hydrochloride molecular structure lightbox
CAS RN: 1213312-07-2

(S)-beta-(4-bromophenyl)alaninol hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250215 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1213312-07-2
  • Purity/Analytical Methods: >99.0%
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1213312-07-2 / (3S)-3-amino-3-(4-bromophenyl)propan-1-ol;hydrochloride

3-(4-BROMOPHENYL)-DL-BETA-ALANINOL HCL | 3-Amino-3-(4-bromophenyl)propan-1-ol hydrochloride | MFCD06211739

Standard CAS: 1213312-07-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1213312-07-2
Multi CAS
Yes
Molecular Formula
C9H13BrClNO
Molecular Weight
266.560000
Exact Mass
264.986900
SMILES
C1=CC(=CC=C1[C@H](CCO)N)Br.Cl
InChI
InChI=1S/C9H12BrNO.ClH/c10-8-3-1-7(2-4-8)9(11)5-6-12;/h1-4,9,12H,5-6,11H2;1H/t9-;/m0./s1
InChIKey
HHWNOQXZLDMMKU-FVGYRXGTSA-N
Synonyms
3-(4-BROMOPHENYL)-DL-BETA-ALANINOL HCL 3-Amino-3-(4-bromophenyl)propan-1-ol hydrochloride MFCD06211739 3-amino-3-(4-bromophenyl)propan-1-ol;hydrochloride 3-amino-3-(4-bromophenyl)-1-propanol hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
60.02
TPSA
46.25

LogP / Solubility

WLOGP
2.25
MLOGP
1.99
XLogP3
2.25
Consensus LogP
2.16
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
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)
-2.75

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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