CAS RN: 1004980-56-6
S-2-Methylphenylglycine hydrochloride
Product Availability
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5 package records0 with current stock1 grade group
- Product code: starshine_CAS1004980-56-6
- Purity/Analytical Methods: >99.0%
1004980-56-6 / (2S)-2-amino-2-(2-methylphenyl)acetic acid;hydrochloride
Amino(2-methylphenyl)acetic acid hydrochloride | 2-Amino-2-(O-tolyl)acetic acid hydrochloride | MFCD06410551
Basic Information
CAS
1004980-56-6
Multi CAS
Yes
Molecular Formula
C9H12ClNO2
Molecular Weight
201.650000
Exact Mass
201.055656
SMILES
CC1=CC=CC=C1[C@@H](C(=O)O)N.Cl
InChI
InChI=1S/C9H11NO2.ClH/c1-6-4-2-3-5-7(6)8(10)9(11)12;/h2-5,8H,10H2,1H3,(H,11,12);1H/t8-;/m0./s1
InChIKey
SNJXKWGGOWIUKE-QRPNPIFTSA-N
Synonyms
Amino(2-methylphenyl)acetic acid hydrochloride
2-Amino-2-(O-tolyl)acetic acid hydrochloride
MFCD06410551
2-amino-2-(2-methylphenyl)acetic acid hydrochloride
Benzeneacetic acid, a-amino-2-methyl-, hydrochloride
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
52.99
TPSA
63.32
LogP / Solubility
WLOGP
1.5
MLOGP
1.32
XLogP3
1.5
Consensus LogP
1.44
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
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)
-2.88
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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