CAS RN: 1212999-20-6
(S)-3-(3-CHLOROPHENYL)-BETA-ALANINOL
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.20250617 | 100mg / 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1212999-20-6
- Purity/Analytical Methods: >99.0%
1212999-20-6 / (3S)-3-amino-3-(3-chlorophenyl)propan-1-ol
3-amino-3-(3-chlorophenyl)propan-1-ol | 3-Amino-3-(3-chlorophenyl)-propan-1-ol | 3-amino-3-(3-chloro-phenyl)-propan-1-ol
Basic Information
CAS
1212999-20-6
Multi CAS
Yes
Molecular Formula
C9H12ClNO
Molecular Weight
185.650000
Exact Mass
185.060742
SMILES
C1=CC(=CC(=C1)Cl)[C@H](CCO)N
InChI
InChI=1S/C9H12ClNO/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
YQMOQQKIRFWPQL-VIFPVBQESA-N
Synonyms
3-amino-3-(3-chlorophenyl)propan-1-ol
3-Amino-3-(3-chlorophenyl)-propan-1-ol
3-amino-3-(3-chloro-phenyl)-propan-1-ol
3-(3-chlorophenyl)-dl-beta-alaninol
3-amino-3-(3-chlorophenyl)-1-propanol
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
50.08
TPSA
46.25
LogP / Solubility
WLOGP
1.72
MLOGP
1.51
XLogP3
1.1
Consensus LogP
1.44
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
Class (SILICOS-IT)
Moderately 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)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Customers Also Viewed
-
-
(1R)-6-BROMO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-AMINE
- CAS RN: 1213003-24-7
- Product Code: starshine_CAS1213003-24-7
- Purity/Analytical method: >99.0%
-
(2R)-2-aMino-2-(3,4-dichlorophenyl)ethanol HCl
- CAS RN: 1213008-01-5
- Product Code: starshine_CAS1213008-01-5
- Purity/Analytical method: >99.0%
-
(S)-b-AMino-3-Methoxy-benzeneethanol
- CAS RN: 1213016-49-9
- Product Code: starshine_CAS1213016-49-9
- Purity/Analytical method: >99.0%
-
-
(2R)-2-AMINO-2-(5-BROMO-2-FLUOROPHENYL)ETHAN-1-OL
- CAS RN: 1213027-14-5
- Product Code: SSC-023186
