CAS RN: 1391379-45-5
(S)-METHYL 3-AMINO-3-(3-BROMOPHENYL)PROPANOATE HCL
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250717 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1391379-45-5
- Purity/Analytical Methods: >99.0%
1391379-45-5 / methyl (3S)-3-amino-3-(3-bromophenyl)propanoate;hydrochloride
Basic Information
CAS
1391379-45-5
Multi CAS
No
Molecular Formula
C10H13BrClNO2
Molecular Weight
294.570000
Exact Mass
292.981820
SMILES
COC(=O)C[C@@H](C1=CC(=CC=C1)Br)N.Cl
InChI
InChI=1S/C10H12BrNO2.ClH/c1-14-10(13)6-9(12)7-3-2-4-8(11)5-7;/h2-5,9H,6,12H2,1H3;1H/t9-;/m0./s1
InChIKey
PKCPLSGPTCTEMS-FVGYRXGTSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.95
TPSA
52.32
LogP / Solubility
WLOGP
2.43
MLOGP
2.15
XLogP3
2.43
Consensus LogP
2.34
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
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)
-2.79
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
Customers Also Viewed
-
METHYL (2R)-2-AMINO-2-(2-BROMO-4-FLUOROPHENYL)ACETATE HYDROCHLORIDE
- CAS RN: 1391381-36-4
- Product Code: starshine_CAS1391381-36-4
- Purity/Analytical method: >99.0%
-
(S)-3-(1-Amino-2,2,2-trifluoroethyl)benzoic acid hydrochloride
- CAS RN: 1391384-65-8
- Product Code: starshine_CAS1391384-65-8
- Purity/Analytical method: >99.0%
-
(R)-Methyl 2-amino-2-(4-bromophenyl)acetate HCl
- CAS RN: 1391389-21-1
- Product Code: SSC-049439
-
Piperidine, 2-(4-bromophenyl)-, hydrochloride (1:1), (2R)-
- CAS RN: 1391389-94-8
- Product Code: starshine_CAS1391389-94-8
- Purity/Analytical method: >99.0%
-
(S)-2-(2-(TRIFLUOROMETHYL)PHENYL)PYRROLIDINE HYDROCHLORIDE
- CAS RN: 1391392-07-6
- Product Code: starshine_CAS1391392-07-6
- Purity/Analytical method: >99.0%
-
(S)-2,2,2-trifluoro-1-(2-Methoxyphenyl)ethanaMine hydrochloride
- CAS RN: 1391397-32-2
- Product Code: SSC-049448
.gif)
