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CAS 1012-05-1 DL-Homophenylalanine molecular structure lightbox
CAS RN: 1012-05-1

DL-Homophenylalanine

  • Product code: SSC-002042
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 25g, 10g, 5g, 100g
  • Available purity: >98%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1012-05-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g >98% 5 In Stock Shanghai Inquiry
10g >98% 4 In Stock Hong Kong Inquiry
5g >98% 1 In Stock Hong Kong Inquiry
100g >98% 0 Out of Stock Beijing Inquiry

1012-05-1 / 2-amino-4-phenylbutanoic acid

DL-Homophenylalanine | 2-Amino-4-phenylbutanoic acid | 2-Amino-4-phenylbutyric acid

Standard CAS: 1012-05-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1012-05-1
Multi CAS
Yes
Molecular Formula
C10H13NO2
Molecular Weight
179.220000
Exact Mass
179.094629
SMILES
C1=CC=C(C=C1)CCC(C(=O)O)N
InChI
InChI=1S/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
InChIKey
JTTHKOPSMAVJFE-UHFFFAOYSA-N
Synonyms
DL-Homophenylalanine 2-Amino-4-phenylbutanoic acid 2-Amino-4-phenylbutyric acid NTL1IB8F3L HOMOPHENYLALANINE, DL-

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.37
TPSA
63.32

LogP / Solubility

WLOGP
1.03
MLOGP
0.9
XLogP3
-1.2
Consensus LogP
0.24
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.16
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)
-3.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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