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CAS 1037794-22-1 H-Cit-PABA molecular structure lightbox
CAS RN: 1037794-22-1

H-Cit-PABA

  • Product code: SSC-005390
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1037794-22-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1037794-22-1 / (2S)-2-amino-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide

Cit-PAB-OH | (S)-2-amino-N-(4-(hydroxymethyl)phenyl)-5-ureidopentanamide | MFCD31647437

Standard CAS: 1037794-22-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1037794-22-1
Multi CAS
Yes
Molecular Formula
C13H20N4O3
Molecular Weight
280.320000
Exact Mass
280.153541
SMILES
C1=CC(=CC=C1CO)NC(=O)[C@H](CCCNC(=O)N)N
InChI
InChI=1S/C13H20N4O3/c14-11(2-1-7-16-13(15)20)12(19)17-10-5-3-9(8-18)4-6-10/h3-6,11,18H,1-2,7-8,14H2,(H,17,19)(H3,15,16,20)/t11-/m0/s1
InChIKey
KJJITHAVZJBOHG-NSHDSACASA-N
Synonyms
Cit-PAB-OH (S)-2-amino-N-(4-(hydroxymethyl)phenyl)-5-ureidopentanamide MFCD31647437 (S)-2-Amino-N-[4-(hydroxymethyl)phenyl]-5-ureidopentanamide Cit-PAB-OH, 97%

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
5
Molar refractivity
75.79
TPSA
130.47

LogP / Solubility

WLOGP
-0.11
MLOGP
-0.08
XLogP3
-1.2
Consensus LogP
-0.46
Log S (ESOL)
-1.27
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.23
Class (SILICOS-IT)
Moderately 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)
-4.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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