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CAS 1499-46-3 methyl L-histidinate molecular structure lightbox
CAS RN: 1499-46-3

methyl L-histidinate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260319 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1499-46-3
  • Purity/Analytical Methods: >99.0%
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1499-46-3 / methyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate

Standard CAS: 1499-46-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1499-46-3
Multi CAS
No
Molecular Formula
C7H11N3O2
Molecular Weight
169.180000
Exact Mass
169.085127
SMILES
COC(=O)[C@H](CC1=CN=CN1)N
InChI
InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1
InChIKey
BXRMEWOQUXOLDH-LURJTMIESA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
42.28
TPSA
81

LogP / Solubility

WLOGP
-0.55
MLOGP
-0.49
XLogP3
-0.6
Consensus LogP
-0.55
Log S (ESOL)
-0.65
Class (ESOL)
Very soluble
Log S (Ali)
-0.55
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.67
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.14

Drug-likeness / Medicinal Chemistry

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

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