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CAS 1137-00-4 7-AZATRYPTOPHAN MONOHYDRATE molecular structure lightbox
CAS RN: 1137-00-4

7-AZATRYPTOPHAN MONOHYDRATE

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Batchno.20260404 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1137-00-4
  • Purity/Analytical Methods: >99.0%
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1137-00-4 / 2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid

7-Azatryptophan | Azatryptophan | 7-aza-Tryptophan

Standard CAS: 1137-00-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1137-00-4
Multi CAS
Yes
Molecular Formula
C10H11N3O2
Molecular Weight
205.210000
Exact Mass
205.085127
SMILES
C1=CC2=C(NC=C2CC(C(=O)O)N)N=C1
InChI
InChI=1S/C10H11N3O2/c11-8(10(14)15)4-6-5-13-9-7(6)2-1-3-12-9/h1-3,5,8H,4,11H2,(H,12,13)(H,14,15)
InChIKey
SNLOIIPRZGMRAB-UHFFFAOYSA-N
Synonyms
7-Azatryptophan Azatryptophan 7-aza-Tryptophan NSC 19495 alpha-Amino-1H-pyrrolo(2,3-b)pyridine-3-propionic acid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
55.41
TPSA
92

LogP / Solubility

WLOGP
0.52
MLOGP
0.46
XLogP3
-2
Consensus LogP
-0.34
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
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)
-3.6

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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