CAS RN: 1187582-66-6
methyl 3-aminobiphenyl-4-carboxylate hydrochloride
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: starshine_CAS1187582-66-6
- Purity/Analytical Methods: >99.0%
1187582-66-6 / methyl 2-amino-4-phenylbenzoate;hydrochloride
METHYL 3-AMINOBIPHENYL-4-CARBOXYLATE HYDROCHLORIDE | Methyl 3-amino-4-biphenylcarboxylate hydrochloride | Methyl 3-amino-[1,1'-biphenyl]-4-carboxylate hydrochloride
Basic Information
CAS
1187582-66-6
Multi CAS
No
Molecular Formula
C14H14ClNO2
Molecular Weight
263.720000
Exact Mass
263.071306
SMILES
COC(=O)C1=C(C=C(C=C1)C2=CC=CC=C2)N.Cl
InChI
InChI=1S/C14H13NO2.ClH/c1-17-14(16)12-8-7-11(9-13(12)15)10-5-3-2-4-6-10;/h2-9H,15H2,1H3;1H
InChIKey
RLIUAMHJPOCXJT-UHFFFAOYSA-N
Synonyms
METHYL 3-AMINOBIPHENYL-4-CARBOXYLATE HYDROCHLORIDE
Methyl 3-amino-4-biphenylcarboxylate hydrochloride
Methyl 3-amino-[1,1'-biphenyl]-4-carboxylate hydrochloride
methyl 2-amino-4-phenylbenzoate;hydrochloride
MFCD11520037
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
74.88
TPSA
52.32
LogP / Solubility
WLOGP
3.14
MLOGP
2.77
XLogP3
3.14
Consensus LogP
3.02
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.22
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
Baricitinib
- CAS RN: 1187594-09-7
- Product Code: starshine_CAS1187594-09-7
- Purity/Analytical method: >99.0%
-
-
2-(1-(ethylsulfonyl)azetidin-3-ylidene)acetonitrile
- CAS RN: 1187595-85-2
- Product Code: SSC-018716
-
4-(1-(1-ethoxyethyl)-1H-pyrazol-4-yl)-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidine
- CAS RN: 1187595-88-5
- Product Code: starshine_CAS1187595-88-5
- Purity/Analytical method: >99.0%
-
3′-O-Azidomethyl-N-Bz dC
- CAS RN: 1187621-03-9
- Product Code: starshine_CAS1187621-03-9
- Purity/Analytical method: >99.0%
![CAS 1187595-88-5 4-(1-(1-ethoxyethyl)-1H-pyrazol-4-yl)-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1187595-88-5.gif)
